ID: ALA1683746

Max Phase: Preclinical

Molecular Formula: C14H20O10P2

Molecular Weight: 410.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)O)C(=O)OC2

Standard InChI:  InChI=1S/C14H20O10P2/c1-8-10-7-23-14(16)11(10)12(15)9(13(8)22-2)3-4-24-26(20,21)6-5-25(17,18)19/h15H,3-7H2,1-2H3,(H,20,21)(H2,17,18,19)

Standard InChI Key:  DIAZQFIXGKECGF-UHFFFAOYSA-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: 410.25

Molecular Weight (Monoisotopic): 410.0532

AlogP: 1.30

#Rotatable Bonds: 8

Polar Surface Area: 159.82

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.50

CX Basic pKa:

CX LogP: -0.05

CX LogD: -4.71

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.36

Np Likeness Score: 1.17

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