ID: ALA3251378

Max Phase: Preclinical

Molecular Formula: C29H36N7O18P3

Molecular Weight: 863.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](N3C=C[C@@H]4C(=C3)C(=O)NC(O)C4c3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O

Standard InChI:  InChI=1S/C29H36N7O18P3/c30-24-19-25(32-11-31-24)36(12-33-19)29-22(39)23(17(52-29)10-50-57(47,48)54-55(42,43)44)53-56(45,46)49-9-16-20(37)21(38)28(51-16)35-7-6-14-15(8-35)26(40)34-27(41)18(14)13-4-2-1-3-5-13/h1-8,11-12,14,16-18,20-23,27-29,37-39,41H,9-10H2,(H,34,40)(H,45,46)(H,47,48)(H2,30,31,32)(H2,42,43,44)/t14-,16-,17-,18?,20-,21-,22-,23-,27?,28-,29-/m1/s1

Standard InChI Key:  SNSPABLDKKAASH-UZLXVSOXSA-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: 863.56

Molecular Weight (Monoisotopic): 863.1330

AlogP: -1.60

#Rotatable Bonds: 13

Polar Surface Area: 370.39

Molecular Species: ACID

HBA: 20

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 25

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.50

CX Basic pKa: 7.42

CX LogP: -5.00

CX LogD: -10.31

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.09

Np Likeness Score: 0.97

References

1. Towell JF, Erwin VG, Deitrich RA..  (1979)  Nicotinamide adenine dinucleotide phosphate-decanaldehyde adduct as an inhibitor of beef brain NADP-linked aldehyde reductase.,  22  (8): [PMID:40025] [10.1021/jm00194a026]

Source

Source(1):

• Scientific Literature