4-(3-(2-(9H-pyrido[3,4-b]indol-9-yl)ethyl)ureido)benzoic acid

ID: ALA4591877

Chembl Id: CHEMBL4591877

PubChem CID: 139211460

Max Phase: Preclinical

Molecular Formula: C21H18N4O3

Molecular Weight: 374.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCn1c2ccccc2c2ccncc21)Nc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C21H18N4O3/c26-20(27)14-5-7-15(8-6-14)24-21(28)23-11-12-25-18-4-2-1-3-16(18)17-9-10-22-13-19(17)25/h1-10,13H,11-12H2,(H,26,27)(H2,23,24,28)

Standard InChI Key:  RUZLQGKERRRDDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4591877

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.40

Molecular Weight (Monoisotopic): 374.1379

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 96.25

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.11

CX Basic pKa: 5.26

CX LogP: 1.62

CX LogD: -0.22

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.32

References

1. Sahoo CR, Paidesetty SK, Padhy RN..  (2019)  Norharmane as a potential chemical entity for development of anticancer drugs.,  162  [PMID:30496990] [10.1016/j.ejmech.2018.11.024]

2. 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