ID: ALA1683747

Max Phase: Preclinical

Molecular Formula: C26H32O14P2

Molecular Weight: 630.48

Molecule Type: Small molecule

Representations

Synonyms (1): Di-(Mycophenolic)Ethylenebis(Phosphonic Acid)
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1c(C)c2c(c(O)c1CCOP(=O)(O)CCP(=O)(O)OCCc1c(O)c3c(c(C)c1OC)COC3=O)C(=O)OC2

Standard InChI:  InChI=1S/C26H32O14P2/c1-13-17-11-37-25(29)19(17)21(27)15(23(13)35-3)5-7-39-41(31,32)9-10-42(33,34)40-8-6-16-22(28)20-18(12-38-26(20)30)14(2)24(16)36-4/h27-28H,5-12H2,1-4H3,(H,31,32)(H,33,34)

Standard InChI Key:  BBPLNQAANIXLAW-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: 630.48

Molecular Weight (Monoisotopic): 630.1267

AlogP: 3.26

#Rotatable Bonds: 13

Polar Surface Area: 204.58

Molecular Species: ACID

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.50

CX Basic pKa:

CX LogP: 2.59

CX LogD: -2.03

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: 0.70

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