ID: ALA4084041

Max Phase: Preclinical

Molecular Formula: C16H25N7O3

Molecular Weight: 363.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H25N7O3/c1-18-14-11-15(20-8-19-14)23(9-21-11)16-13(25)12(24)10(26-16)7-22(2)6-4-3-5-17/h3-4,8-10,12-13,16,24-25H,5-7,17H2,1-2H3,(H,18,19,20)/b4-3-/t10-,12-,13-,16-/m1/s1

Standard InChI Key:  ZDTBJBMINMTIFO-LNNUBQDUSA-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: 363.42

Molecular Weight (Monoisotopic): 363.2019

AlogP: -1.07

#Rotatable Bonds: 7

Polar Surface Area: 134.58

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa: 9.65

CX LogP: -1.35

CX LogD: -3.97

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: 0.44

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