ID: ALA1683749

Max Phase: Preclinical

Molecular Formula: C24H29N6O11P

Molecular Weight: 608.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)c2c(c(O)c1CCOP(=O)(O)CC(=O)NC[C@@H]1O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]1O)C(=O)OC2

Standard InChI:  InChI=1S/C24H29N6O11P/c1-10-12-6-39-24(35)15(12)17(32)11(20(10)38-2)3-4-40-42(36,37)7-14(31)26-5-13-18(33)19(34)23(41-13)30-9-29-16-21(25)27-8-28-22(16)30/h8-9,13,18-19,23,32-34H,3-7H2,1-2H3,(H,26,31)(H,36,37)(H2,25,27,28)/t13-,18-,19-,23-/m0/s1

Standard InChI Key:  AJZMEEPBVODWCG-IWMLSVQMSA-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: 608.50

Molecular Weight (Monoisotopic): 608.1632

AlogP: -0.72

#Rotatable Bonds: 10

Polar Surface Area: 250.70

Molecular Species: ACID

HBA: 15

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.67

CX Basic pKa: 4.92

CX LogP: -3.43

CX LogD: -3.52

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: 0.90

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