| IPAD-DB ID | S00018 |
| Name | AM-6494 |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 2 H 2 1 F 2 N 5 O 3 S |
| Molecular Weight | 473.5 g/mol |
| IUPAC Name | N-[3-[(1S, 5S, 6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4, 5-difluorophenyl]-5-prop-2-ynoxypyrazine-2-carboxamide |
| InChI | InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16, 11-31-3)33-20(25)29-21/h1, 6-7, 9-10, 16H, 5, 8, 11H2, 2-3H3, (H2, 25, 29)(H, 28, 30)/t16-, 21+, 22+/m0/s1 |
| InChIKey | IPUJINDWAGRAHN-KNXBSLHKSA-N |
| Canonical SMILES | CC1(C2CC2(SC(=N1)N)COC)C3=C(C(=CC(=C3)NC(=O)C4=CN=C(C=N4)OCC#C)F)F |
| PubChem CID | 118866105 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 473.5 |
| Hac(Computed by SwissADME) | 33 |
| Volume(Computed by ADMETlab 2.0) | 440.476 |
| Density(Computed by ADMETlab 2.0) | 1.074 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 7 |
| nHet(Computed by ADMETlab 2.0) | 11 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 22 |
| Flexibility(Computed by ADMETlab 2.0) | 0.364 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -4.709 |
| LogD(Computed by ADMETlab 2.0) | 2.699 |
| logP(Computed by ADMETlab 2.0) | 2.116 |
| TPSA(Computed by SwissADME) | 137.02 |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 8 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.17 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |