ID: ALA4065088

Max Phase: Preclinical

Molecular Formula: C18H26N6O3

Molecular Weight: 374.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3cncnc32)[C@@H]2OC(C)(C)O[C@@H]21

Standard InChI:  InChI=1S/C18H26N6O3/c1-18(2)26-14-13(9-23(3)7-5-4-6-19)25-17(15(14)27-18)24-11-22-12-8-20-10-21-16(12)24/h4-5,8,10-11,13-15,17H,6-7,9,19H2,1-3H3/b5-4-/t13-,14-,15-,17-/m1/s1

Standard InChI Key:  WJEXGWRFXBULJJ-ICTVOFNLSA-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: 374.45

Molecular Weight (Monoisotopic): 374.2066

AlogP: 0.69

#Rotatable Bonds: 6

Polar Surface Area: 100.55

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.67

CX LogP: 0.28

CX LogD: -2.79

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: 0.15

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