ID: ALA428633

Max Phase: Preclinical

Molecular Formula: C16H21O6P

Molecular Weight: 340.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1c(C)c2c(c(O)c1C/C=C(\C)CP(=O)(O)O)C(=O)OC2

Standard InChI:  InChI=1S/C16H21O6P/c1-4-11-10(3)13-7-22-16(18)14(13)15(17)12(11)6-5-9(2)8-23(19,20)21/h5,17H,4,6-8H2,1-3H3,(H2,19,20,21)/b9-5+

Standard InChI Key:  IIXMTUOKDXAXGR-WEVVVXLNSA-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: 340.31

Molecular Weight (Monoisotopic): 340.1076

AlogP: 2.60

#Rotatable Bonds: 5

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.74

CX Basic pKa:

CX LogP: 2.95

CX LogD: 0.58

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: 1.56

References

1. Watkins WJ, Chen JM, Cho A, Chong L, Collins N, Fardis M, Huang W, Hung M, Kirschberg T, Lee WA, Liu X, Thomas W, Xu J, Zeynalzadegan A, Zhang J..  (2006)  Phosphonic acid-containing analogues of mycophenolic acid as inhibitors of IMPDH.,  16  (13): [PMID:16621550] [10.1016/j.bmcl.2006.03.097]

Source

Source(1):

• Scientific Literature