ID: ALA1231859

Max Phase: Preclinical

Molecular Formula: C21H27N7O14P2

Molecular Weight: 663.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cncc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1

Standard InChI:  InChI=1S/C21H27N7O14P2/c22-18-12-20(26-6-25-18)28(7-27-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-1-9(19(23)33)3-24-2-8/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,25,26)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1

Standard InChI Key:  UINNILASBHZOTM-KMXXXSRASA-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: 663.43

Molecular Weight (Monoisotopic): 663.1091

AlogP: -2.37

#Rotatable Bonds: 11

Polar Surface Area: 327.27

Molecular Species: ACID

HBA: 18

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.84

CX Basic pKa: 4.92

CX LogP: -7.59

CX LogD: -9.01

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 0.78

References

1. Goldstein BM, Li H, Jones JP, Bell JE, Zeidler J, Pankiewicz KW, Watanabe KA..  (1994)  CNAD: a potent and specific inhibitor of alcohol dehydrogenase.,  37  (3): [PMID:8308865] [10.1021/jm00029a011]

Source

Source(1):

• Scientific Literature