ID: ALA1683755

Max Phase: Preclinical

Molecular Formula: C28H33N9O7

Molecular Weight: 607.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)c2c(c(O)c1C/C=C(\C)CNCc1cn(C[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)nn1)C(=O)OC2

Standard InChI:  InChI=1S/C28H33N9O7/c1-13(4-5-16-21(38)19-17(10-43-28(19)41)14(2)24(16)42-3)6-30-7-15-8-36(35-34-15)9-18-22(39)23(40)27(44-18)37-12-33-20-25(29)31-11-32-26(20)37/h4,8,11-12,18,22-23,27,30,38-40H,5-7,9-10H2,1-3H3,(H2,29,31,32)/b13-4+/t18-,22-,23-,27-/m0/s1

Standard InChI Key:  SNFQZPUVORYYMX-ZHDVMFHKSA-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: 607.63

Molecular Weight (Monoisotopic): 607.2503

AlogP: 0.29

#Rotatable Bonds: 10

Polar Surface Area: 217.81

Molecular Species: NEUTRAL

HBA: 16

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.76

CX Basic pKa: 7.34

CX LogP: 1.28

CX LogD: 1.01

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 0.77

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