ID: ALA4101847

Max Phase: Preclinical

Molecular Formula: C21H31N7O3

Molecular Weight: 429.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C/C=C\CN)C2CC2)[C@H]2OC(C)(C)O[C@H]21

Standard InChI:  InChI=1S/C21H31N7O3/c1-12-26-15-18(23)24-11-25-19(15)28(12)20-17-16(30-21(2,3)31-17)14(29-20)10-27(13-6-7-13)9-5-4-8-22/h4-5,11,13-14,16-17,20H,6-10,22H2,1-3H3,(H2,23,24,25)/b5-4-/t14-,16-,17-,20-/m1/s1

Standard InChI Key:  XCVVDEAHAYYCGE-LKTAZKGJSA-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: 429.53

Molecular Weight (Monoisotopic): 429.2488

AlogP: 1.11

#Rotatable Bonds: 7

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: 0.64

CX LogD: -2.50

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: -0.04

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