N-(3-(4-benzamido-1H-pyrrolo[3,2-c]pyridin-1-yl)phenyl)-4-morpholino-3-(trifluoromethyl)benzamide

ID: ALA1084450

Chembl Id: CHEMBL1084450

Cas Number: 1230788-45-0

PubChem CID: 46890251

Max Phase: Preclinical

Molecular Formula: C32H26F3N5O3

Molecular Weight: 585.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(-n2ccc3c(NC(=O)c4ccccc4)nccc32)c1)c1ccc(N2CCOCC2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C32H26F3N5O3/c33-32(34,35)26-19-22(9-10-28(26)39-15-17-43-18-16-39)31(42)37-23-7-4-8-24(20-23)40-14-12-25-27(40)11-13-36-29(25)38-30(41)21-5-2-1-3-6-21/h1-14,19-20H,15-18H2,(H,37,42)(H,36,38,41)

Standard InChI Key:  FDCXXPBBHPICRU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1084450

   N-(3-(4-benzamido-1H-pyrrolo[3,2-c]pyridin-1-yl)phenyl)-4-morpholino-3-(trifluoromethyl)benzamide

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: 585.59

Molecular Weight (Monoisotopic): 585.1988

AlogP: 6.39

#Rotatable Bonds: 6

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.13

CX LogP: 6.28

CX LogD: 6.28

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.24

Np Likeness Score: -1.60

References

1. El-Gamal MI, Jung MH, Oh CH..  (2010)  Discovery of a new potent bisamide FMS kinase inhibitor.,  20  (11): [PMID:20457522] [10.1016/j.bmcl.2010.04.088]

2. Jung MH, El-Gamal MI, Abdel-Maksoud MS, Abdel-Maksoud MS, Sim T, Yoo KH, Oh CH..  (2012)  Design, synthesis, and antiproliferative activity of new 1H-pyrrolo[3,2-c]pyridine derivatives against melanoma cell lines. Part 2.,  22  (13): [PMID:22647720] [10.1016/j.bmcl.2012.05.004]

3. 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