2-{[(3-Amino-propyl)-methyl-amino]-methyl}-5-(6-amino-purin-9-yl)-tetrahydro-furan-3,4-diol dihydrochloride

ID: ALA3392141

Chembl Id: CHEMBL3392141

PubChem CID: 118725182

Max Phase: Preclinical

Molecular Formula: C14H25Cl2N7O3

Molecular Weight: 337.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cl.Cl

Standard InChI:  InChI=1S/C14H23N7O3.2ClH/c1-20(4-2-3-15)5-8-10(22)11(23)14(24-8)21-7-19-9-12(16)17-6-18-13(9)21;;/h6-8,10-11,14,22-23H,2-5,15H2,1H3,(H2,16,17,18);2*1H/t8-,10-,11-,14-;;/m1../s1

Standard InChI Key:  TXFCOINRUTYUMC-JQCMHQHXSA-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

Calculated Properties

Molecular Weight: 337.38

Molecular Weight (Monoisotopic): 337.1862

AlogP: -1.69

#Rotatable Bonds: 6

Polar Surface Area: 148.57

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 9.87

CX LogP: -2.12

CX LogD: -4.64

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: 0.53

References

1. Pankaskie M, Abdel-Monem MM..  (1980)  Inhibitors of polyamine biosynthesis. 8. Irreversible inhibition of mammalian S-adenosyl-L-methionine decarboxylase by substrate analogues.,  23  (2): [PMID:7359525] [10.1021/jm00176a004]

Source

Source(1):

• Scientific Literature