ID: ALA5183774

Max Phase: Preclinical

Molecular Formula: C18H16BrClN4O3

Molecular Weight: 415.25

Representations

Canonical SMILES:  Cl.NCCO/N=C1C(=C2/C(=O)Nc3ccc(Br)cc32)/Nc2ccc(O)cc2/1

Standard InChI:  InChI=1S/C18H15BrN4O3.ClH/c19-9-1-3-13-11(7-9)15(18(25)22-13)17-16(23-26-6-5-20)12-8-10(24)2-4-14(12)21-17;/h1-4,7-8,21,24H,5-6,20H2,(H,22,25);1H/b17-15-,23-16+;

Standard InChI Key:  WNRYLHFEHCKCRO-BFCUOBKWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 415.25

Molecular Weight (Monoisotopic): 414.0328

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 108.97

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa: 8.83

CX LogP: 1.56

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: 0.16

References

1. Wang H, Wang Z, Wei C, Wang J, Xu Y, Bai G, Yao Q, Zhang L, Chen Y..  (2021)  Anticancer potential of indirubins in medicinal chemistry: Biological activity, structural modification, and structure-activity relationship.,  223  [PMID:34161865] [10.1016/j.ejmech.2021.113652]

Source

Source(1):

• Scientific Literature