ID: ALA4094107

Max Phase: Preclinical

Molecular Formula: C18H27N7O3

Molecular Weight: 389.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21

Standard InChI:  InChI=1S/C18H27N7O3/c1-18(2)27-13-11(8-24(3)7-5-4-6-19)26-17(14(13)28-18)25-10-23-12-15(20)21-9-22-16(12)25/h4-5,9-11,13-14,17H,6-8,19H2,1-3H3,(H2,20,21,22)/b5-4-/t11-,13-,14-,17-/m1/s1

Standard InChI Key:  ISHWRSZHBUGNNA-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: 389.46

Molecular Weight (Monoisotopic): 389.2175

AlogP: 0.27

#Rotatable Bonds: 6

Polar Surface Area: 126.57

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.65

CX LogP: 0.05

CX LogD: -3.03

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: 0.42

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