ID: ALA3350919

Max Phase: Preclinical

Molecular Formula: C39H40N8O15P2

Molecular Weight: 922.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])O[C@H]3O[C@@H]([n+]4cccc(C(N)=O)c4)[C@H](O)[C@@H]3O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1

Standard InChI:  InChI=1S/C39H40N8O15P2/c1-57-25-12-5-9-22(15-25)36(52)45-28-30(48)27(18-58-63(53,54)62-64(55,56)61-39-32(50)31(49)38(60-39)46-14-6-11-24(17-46)33(40)51)59-37(28)47-20-44-29-34(42-19-43-35(29)47)41-16-23-10-4-8-21-7-2-3-13-26(21)23/h2-15,17,19-20,27-28,30-32,37-39,48-50H,16,18H2,1H3,(H5-,40,41,42,43,45,51,52,53,54,55,56)/t27-,28-,30-,31-,32+,37-,38-,39-/m1/s1

Standard InChI Key:  YTHNHXPIEXZICS-CWFIGKTDSA-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: 922.74

Molecular Weight (Monoisotopic): 922.2088

AlogP: 0.94

#Rotatable Bonds: 16

Polar Surface Area: 325.20

Molecular Species: ACID

HBA: 19

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.73

CX Basic pKa: 4.70

CX LogP: -5.25

CX LogD: -6.72

Aromatic Rings: 6

Heavy Atoms: 64

QED Weighted: 0.05

Np Likeness Score: 0.08

References

1. Kennedy KJ, Bressi JC, Gelb MH..  (2001)  A disubstituted NAD+ analogue is a nanomolar inhibitor of trypanosomal glyceraldehyde-3-phosphate dehydrogenase.,  11  (2): [PMID:11206479] [10.1016/s0960-894x(00)00608-9]

Source

Source(1):

• Scientific Literature