ID: ALA2336035

Max Phase: Preclinical

Molecular Formula: C23H18N4O

Molecular Weight: 366.42

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1

Standard InChI:  InChI=1S/C23H18N4O/c1-16-3-9-21(10-4-16)26-23(28)20-7-5-17(2)19(13-20)8-6-18-14-24-22-11-12-25-27(22)15-18/h3-5,7,9-15H,1-2H3,(H,26,28)

Standard InChI Key:  BCABRBNGPCXUDA-UHFFFAOYSA-N

Associated Targets(Human)

Stem cell growth factor receptor 10667 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Discoidin domain-containing receptor 2 2199 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Epithelial discoidin domain-containing receptor 1 1050 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 366.42Molecular Weight (Monoisotopic): 366.1481AlogP: 4.00#Rotatable Bonds: 2
Polar Surface Area: 59.29Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 1.34CX LogP: 4.89CX LogD: 4.89
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.55Np Likeness Score: -1.73

References

1. Gao M, Duan L, Luo J, Zhang L, Lu X, Zhang Y, Zhang Z, Tu Z, Xu Y, Ren X, Ding K, Ding K..  (2013)  Discovery and optimization of 3-(2-(Pyrazolo[1,5-a]pyrimidin-6-yl)ethynyl)benzamides as novel selective and orally bioavailable discoidin domain receptor 1 (DDR1) inhibitors.,  56  (8): [PMID:23521020] [10.1021/jm301824k]

Source