ID: ALA4073680

Max Phase: Preclinical

Molecular Formula: C18H29N7O3

Molecular Weight: 391.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H29N7O3/c1-11(2)23-16-13-17(21-9-20-16)25(10-22-13)18-15(27)14(26)12(28-18)8-24(3)7-5-4-6-19/h4-5,9-12,14-15,18,26-27H,6-8,19H2,1-3H3,(H,20,21,23)/b5-4-/t12-,14-,15-,18-/m1/s1

Standard InChI Key:  AHTXXTLHRQJTDC-XYHKHJKFSA-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: 391.48

Molecular Weight (Monoisotopic): 391.2332

AlogP: -0.29

#Rotatable Bonds: 8

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: -0.58

CX LogD: -3.20

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: 0.27

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