N-(4-bromophenyl)-2-(1-(3-hydroxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazine-1-carbothioamide

ID: ALA5272233

Chembl Id: CHEMBL5272233

Max Phase: Preclinical

Molecular Formula: C25H18BrN5O2S

Molecular Weight: 532.42

Names and Identifiers

Canonical SMILES:  O=C(NNC(=S)Nc1ccc(Br)cc1)c1cc2c([nH]c3ccccc32)c(-c2cccc(O)c2)n1

Standard InChI:  InChI=1S/C25H18BrN5O2S/c26-15-8-10-16(11-9-15)27-25(34)31-30-24(33)21-13-19-18-6-1-2-7-20(18)28-23(19)22(29-21)14-4-3-5-17(32)12-14/h1-13,28,32H,(H,30,33)(H2,27,31,34)

Standard InChI Key:  GSSSWFXURDKPDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272233

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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

Calculated Properties

Molecular Weight: 532.42

Molecular Weight (Monoisotopic): 531.0365

AlogP: 5.48

#Rotatable Bonds: 3

Polar Surface Area: 102.07

Molecular Species: NEUTRAL

HBA: 4

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.99

CX Basic pKa: 1.24

CX LogP: 5.82

CX LogD: 5.81

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: -1.01

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature