(E)-1-(4-(dimethylamino)phenyl)-N-(4-(3-(hydroxyamino)-3-oxoprop-1-en-1-yl)benzyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ID: ALA5278415

Chembl Id: CHEMBL5278415

Max Phase: Preclinical

Molecular Formula: C30H27N5O3

Molecular Weight: 505.58

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(-c2nc(C(=O)NCc3ccc(/C=C/C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1

Standard InChI:  InChI=1S/C30H27N5O3/c1-35(2)22-14-12-21(13-15-22)28-29-24(23-5-3-4-6-25(23)32-29)17-26(33-28)30(37)31-18-20-9-7-19(8-10-20)11-16-27(36)34-38/h3-17,32,38H,18H2,1-2H3,(H,31,37)(H,34,36)/b16-11+

Standard InChI Key:  FHTKFPAEMFZRRR-LFIBNONCSA-N

Alternative Forms

1. Parent:

   

   ALA5278415

   ---

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: 505.58

Molecular Weight (Monoisotopic): 505.2114

AlogP: 4.90

#Rotatable Bonds: 7

Polar Surface Area: 110.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.55

CX Basic pKa: 4.19

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.54

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