ID: ALA1683748

Max Phase: Preclinical

Molecular Formula: C23H29N7O11S2

Molecular Weight: 643.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)c2c(c(O)c1CCNS(=O)(=O)CS(=O)(=O)NC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2

Standard InChI:  InChI=1S/C23H29N7O11S2/c1-10-12-6-40-23(34)14(12)16(31)11(19(10)39-2)3-4-28-42(35,36)9-43(37,38)29-5-13-17(32)18(33)22(41-13)30-8-27-15-20(24)25-7-26-21(15)30/h7-8,13,17-18,22,28-29,31-33H,3-6,9H2,1-2H3,(H2,24,25,26)/t13-,17-,18-,22-/m0/s1

Standard InChI Key:  RDGZCUQTFOUMIU-GJDLODDASA-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: 643.66

Molecular Weight (Monoisotopic): 643.1366

AlogP: -2.24

#Rotatable Bonds: 11

Polar Surface Area: 267.41

Molecular Species: NEUTRAL

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.37

CX Basic pKa: 4.92

CX LogP: -1.53

CX LogD: -1.57

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 0.59

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