ID: ALA4070952

Max Phase: Preclinical

Molecular Formula: C19H29N7O3

Molecular Weight: 403.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)C/C=C\CN)[C@H]2OC(C)(C)O[C@H]21

Standard InChI:  InChI=1S/C19H29N7O3/c1-19(2)28-14-12(9-25(4)8-6-5-7-20)27-18(15(14)29-19)26-11-24-13-16(21-3)22-10-23-17(13)26/h5-6,10-12,14-15,18H,7-9,20H2,1-4H3,(H,21,22,23)/b6-5-/t12-,14-,15-,18-/m1/s1

Standard InChI Key:  JLNQJGSLBGBSKV-RAFHOXMVSA-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: 403.49

Molecular Weight (Monoisotopic): 403.2332

AlogP: 0.73

#Rotatable Bonds: 7

Polar Surface Area: 112.58

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.65

CX LogP: 0.35

CX LogD: -2.73

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: 0.26

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