ID: ALA3392205

Max Phase: Preclinical

Molecular Formula: C16H26N6O13S3

Molecular Weight: 411.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CN[C@H](C(=O)O)C1.O=S(=O)(O)O.O=S(=O)([O-])O

Standard InChI:  InChI=1S/C16H22N6O5S.2H2O4S/c1-28(7-2-8(16(25)26)18-3-7)4-9-11(23)12(24)15(27-9)22-6-21-10-13(17)19-5-20-14(10)22;2*1-5(2,3)4/h5-9,11-12,15,18,23-24H,2-4H2,1H3,(H2-,17,19,20,25,26);2*(H2,1,2,3,4)/t7?,8-,9+,11+,12+,15+,28?;;/m0../s1

Standard InChI Key:  PFXHFYMARAHYJG-XASBUDIQSA-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: 411.46

Molecular Weight (Monoisotopic): 411.1445

AlogP: -1.91

#Rotatable Bonds: 5

Polar Surface Area: 168.64

Molecular Species: ZWITTERION

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.27

CX Basic pKa: 9.59

CX LogP: -5.39

CX LogD: -5.40

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: 0.92

References

1. Guo JQ, Wu YQ, Farmer WL, Douglas KA, Woster PM, Garofalo J, Basshi CJ.  (1993)  Restricted rotation analogs of S-adenosylmethionine: synthesis, evaluation as inhibitors of S-adenosylmethionine decarboxylase, and potential use as selective antitrypanosomal agents,  3  (2): [10.1016/S0960-894X(01)80865-9]

Source

Source(1):

• Scientific Literature