ID: ALA4294388

Max Phase: Preclinical

Molecular Formula: C22H16BrN5O3S

Molecular Weight: 510.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)c1

Standard InChI:  InChI=1S/C22H16BrN5O3S/c23-14-8-10-16(11-9-14)28-19(29)17-6-1-2-7-18(17)25-21(28)26-27-22(32)24-15-5-3-4-13(12-15)20(30)31/h1-12H,(H,25,26)(H,30,31)(H2,24,27,32)

Standard InChI Key:  BZQYVTUHBYKYDP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 510.37

Molecular Weight (Monoisotopic): 509.0157

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 108.28

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.93

CX Basic pKa: 2.35

CX LogP: 4.94

CX LogD: 1.88

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: -1.57

References

1. Kumari S, Chowdhury J, Sikka M, Verma P, Jha P, Mishra AK, Saluja D, Chopra M..  (2017)  Identification of potent cholecystokinin-B receptor antagonists: synthesis, molecular modeling and anti-cancer activity against pancreatic cancer cells.,  8  (7): [PMID:30108868] [10.1039/C7MD00171A]

Source

Source(1):

• Scientific Literature