1-(4-(4-Benzamido-1H-pyrrolo[3,2-c]pyridin-1-yl)phenyl)-3-(4-((4-ethyl-piperazin-1-yl)methyl)-3-trifluoromethylphenyl)urea

ID: ALA1806911

Chembl Id: CHEMBL1806911

PubChem CID: 53361439

Max Phase: Preclinical

Molecular Formula: C35H34F3N7O2

Molecular Weight: 641.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-n4ccc5c(NC(=O)c6ccccc6)nccc54)cc3)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C35H34F3N7O2/c1-2-43-18-20-44(21-19-43)23-25-8-9-27(22-30(25)35(36,37)38)41-34(47)40-26-10-12-28(13-11-26)45-17-15-29-31(45)14-16-39-32(29)42-33(46)24-6-4-3-5-7-24/h3-17,22H,2,18-21,23H2,1H3,(H,39,42,46)(H2,40,41,47)

Standard InChI Key:  HDLRMBIQCXLNSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1806911

   1-(4-(4-(benzamido)-1H-pyrrolo[3,2-c]pyridin-1-yl)phenyl)-3-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)urea

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

Calculated Properties

Molecular Weight: 641.70

Molecular Weight (Monoisotopic): 641.2726

AlogP: 7.08

#Rotatable Bonds: 8

Polar Surface Area: 94.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.62

CX Basic pKa: 7.89

CX LogP: 6.59

CX LogD: 5.98

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.17

Np Likeness Score: -1.53

References

1. El-Gamal MI, Jung MH, Lee WS, Sim T, Yoo KH, Oh CH..  (2011)  Design, synthesis, and antiproliferative activity of new 1H-pyrrolo[3,2-c]pyridine derivatives against melanoma cell lines.,  46  (8): [PMID:21592628] [10.1016/j.ejmech.2011.04.031]

2. Abduelkarem AR, Anbar HS, Zaraei SO, Alfar AA, Al-Zoubi OS, Abdelkarem EG, El-Gamal MI..  (2020)  Diarylamides in anticancer drug discovery: A review of pre-clinical and clinical investigations.,  188  [PMID:31923860] [10.1016/j.ejmech.2019.112029]

Source

Source(1):

• Scientific Literature