ID: ALA1683745

Max Phase: Preclinical

Molecular Formula: C26H35N5O13P2

Molecular Weight: 687.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc(N)c2ncn([C@H]3O[C@@H](COP(=O)(O)CCP(=O)(O)OCCc4c(O)c5c(c(C)c4OC)COC5=O)[C@H](O)[C@@H]3O)c2n1

Standard InChI:  InChI=1S/C26H35N5O13P2/c1-4-16-29-23(27)18-24(30-16)31(11-28-18)25-21(34)20(33)15(44-25)10-43-46(38,39)8-7-45(36,37)42-6-5-13-19(32)17-14(9-41-26(17)35)12(2)22(13)40-3/h11,15,20-21,25,32-34H,4-10H2,1-3H3,(H,36,37)(H,38,39)(H2,27,29,30)/t15-,20-,21-,25-/m0/s1

Standard InChI Key:  YBPODBKWVXLEEK-BAMHEFAISA-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: 687.54

Molecular Weight (Monoisotopic): 687.1707

AlogP: 0.93

#Rotatable Bonds: 13

Polar Surface Area: 268.13

Molecular Species: ACID

HBA: 16

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.21

CX Basic pKa: 5.72

CX LogP: -2.68

CX LogD: -4.55

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: 0.86

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