ID: ALA1683751

Max Phase: Preclinical

Molecular Formula: C21H27N8O11PS

Molecular Weight: 630.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CC(=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/C21H27N8O11PS/c22-17-11-19(26-5-25-17)29(6-27-11)21-15(34)12(31)8(40-21)1-24-10(30)3-41(36,37)38-2-9-13(32)14(33)16(39-9)20-28-7(4-42-20)18(23)35/h4-6,8-9,12-16,21,31-34H,1-3H2,(H2,23,35)(H,24,30)(H,36,37)(H2,22,25,26)/t8-,9+,12-,13+,14+,15-,16+,21-/m0/s1

Standard InChI Key:  WTQZWERZKKIOQC-MBPZZDOQSA-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: 630.53

Molecular Weight (Monoisotopic): 630.1258

AlogP: -3.24

#Rotatable Bonds: 10

Polar Surface Area: 300.61

Molecular Species: ACID

HBA: 17

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.20

CX Basic pKa: 4.92

CX LogP: -7.52

CX LogD: -7.28

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.10

Np Likeness Score: 0.43

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