ID: ALA4086336

Max Phase: Preclinical

Molecular Formula: C24H37N7O5

Molecular Weight: 503.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H37N7O5/c1-14-29-16-19(25)27-13-28-20(16)31(14)21-18-17(34-24(5,6)35-18)15(33-21)12-30(7)11-9-8-10-26-22(32)36-23(2,3)4/h8-9,13,15,17-18,21H,10-12H2,1-7H3,(H,26,32)(H2,25,27,28)/b9-8-/t15-,17-,18-,21-/m1/s1

Standard InChI Key:  XDIYSRJLDSZTOO-DURYVMJSSA-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: 503.60

Molecular Weight (Monoisotopic): 503.2856

AlogP: 2.15

#Rotatable Bonds: 7

Polar Surface Area: 138.88

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.94

CX LogP: 1.67

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: -0.05

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