ID: ALA2228791

Max Phase: Preclinical

Molecular Formula: C10H12BrClN6S

Molecular Weight: 363.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Nc1nc(Cl)nc(NCc2cnc(Br)s2)n1

Standard InChI:  InChI=1S/C10H12BrClN6S/c1-5(2)15-10-17-8(12)16-9(18-10)14-4-6-3-13-7(11)19-6/h3,5H,4H2,1-2H3,(H2,14,15,16,17,18)

Standard InChI Key:  LNKFEDTUFPDINJ-UHFFFAOYSA-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: 363.67

Molecular Weight (Monoisotopic): 361.9716

AlogP: 3.18

#Rotatable Bonds: 5

Polar Surface Area: 75.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa: 4.15

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -1.45

References

1. Zhao H, Liu Y, Cui Z, Beattie D, Gu Y, Wang Q..  (2011)  Design, synthesis, and biological activities of arylmethylamine substituted chlorotriazine and methylthiotriazine compounds.,  59  (21): [PMID:21970768] [10.1021/jf203383s]

Source

Source(1):

• Scientific Literature