ID: ALA1683750

Max Phase: Preclinical

Molecular Formula: C20H27N9O11S3

Molecular Weight: 665.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1csc([C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1

Standard InChI:  InChI=1S/C20H27N9O11S3/c21-16-10-18(24-4-23-16)29(5-25-10)20-14(33)12(31)9(40-20)2-27-43(37,38)6-42(35,36)26-1-8-11(30)13(32)15(39-8)19-28-7(3-41-19)17(22)34/h3-5,8-9,11-15,20,26-27,30-33H,1-2,6H2,(H2,22,34)(H2,21,23,24)/t8-,9+,11-,12+,13-,14+,15-,20+/m1/s1

Standard InChI Key:  QXTCYJUSNXVKHY-VSKCBFOOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 665.69

Molecular Weight (Monoisotopic): 665.0992

AlogP: -4.76

#Rotatable Bonds: 11

Polar Surface Area: 317.32

Molecular Species: NEUTRAL

HBA: 18

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.14

CX Basic pKa: 4.92

CX LogP: -5.32

CX LogD: -5.38

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.10

Np Likeness Score: 0.15

References

1. Felczak K, Chen L, Wilson D, Williams J, Vince R, Petrelli R, Jayaram HN, Kusumanchi P, Kumar M, Pankiewicz KW..  (2011)  Cofactor-type inhibitors of inosine monophosphate dehydrogenase via modular approach: targeting the pyrophosphate binding sub-domain.,  19  (5): [PMID:21324702] [10.1016/j.bmc.2011.01.042]

Source

Source(1):

• Scientific Literature