ID: ALA2115571

Max Phase: Preclinical

Molecular Formula: C15H24Br2N6O5S

Molecular Weight: 399.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H22N6O5S.2BrH/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2*1H/t7?,8-,10-,11-,14-,27?;;/m1../s1

Standard InChI Key:  QMIKRQPBIOKFGN-KUVMZGAJSA-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: 399.45

Molecular Weight (Monoisotopic): 399.1445

AlogP: -1.92

#Rotatable Bonds: 7

Polar Surface Area: 182.63

Molecular Species: ZWITTERION

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.71

CX Basic pKa: 9.41

CX LogP: -5.32

CX LogD: -5.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: 1.12

References

1. Wu YQ, Lawrence T, Guo JQ, Woster PM.  (1993)  -cyano-substituted analogoues of decarboxylated S-adenosylmethionine as enzyme activated, irreversible inhibitors of S-adenosylmethionine decarboxylase,  3  (12): [10.1016/S0960-894X(01)80770-8]

2. Wu YQ, Lawrence T, Guo JQ, Woster PM.  (1993)  -cyano-substituted analogoues of decarboxylated S-adenosylmethionine as enzyme activated, irreversible inhibitors of S-adenosylmethionine decarboxylase,  3  (12): [10.1016/S0960-894X(01)80770-8]

Source

Source(1):

• Scientific Literature