ID: ALA4062325

Max Phase: Preclinical

Molecular Formula: C17H27N7O3

Molecular Weight: 377.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H27N7O3/c1-22(2)15-12-16(20-9-19-15)24(10-21-12)17-14(26)13(25)11(27-17)8-23(3)7-5-4-6-18/h4-5,9-11,13-14,17,25-26H,6-8,18H2,1-3H3/b5-4-/t11-,13-,14-,17-/m1/s1

Standard InChI Key:  JDCYBSPVHBXMGJ-ACLTYAFRSA-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: 377.45

Molecular Weight (Monoisotopic): 377.2175

AlogP: -1.04

#Rotatable Bonds: 7

Polar Surface Area: 125.79

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa: 9.66

CX LogP: -0.72

CX LogD: -3.34

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: 0.34

References

1. Brockway AJ, Volkov OA, Cosner CC, MacMillan KS, Wring SA, Richardson TE, Peel M, Phillips MA, De Brabander JK..  (2017)  Synthesis and evaluation of analogs of 5'-(((Z)-4-amino-2-butenyl)methylamino)-5'-deoxyadenosine (MDL 73811, or AbeAdo) - An inhibitor of S-adenosylmethionine decarboxylase with antitrypanosomal activity.,  25  (20): [PMID:28807574] [10.1016/j.bmc.2017.07.063]

Source

Source(1):

• Scientific Literature