ID: ALA306760

Max Phase: Preclinical

Molecular Formula: C24H18N4O2

Molecular Weight: 394.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C24H18N4O2/c29-23(20-14-16-10-4-6-12-18(16)25-20)28-22-24(30)26-19-13-7-5-11-17(19)21(27-22)15-8-2-1-3-9-15/h1-14,22,25H,(H,26,30)(H,28,29)

Standard InChI Key:  PQCDUNADCLPZMS-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: 394.43

Molecular Weight (Monoisotopic): 394.1430

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 86.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.74

CX Basic pKa: 0.89

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.33

References

1. Evans BE, Rittle KE, Bock MG, DiPardo RM, Freidinger RM, Whitter WL, Lundell GF, Veber DF, Anderson PS, Chang RS..  (1988)  Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonists.,  31  (12): [PMID:2848124] [10.1021/jm00120a002]

2. Tokarski JS, Hopfinger AJ..  (1994)  Three-dimensional molecular shape analysis-quantitative structure-activity relationship of a series of cholecystokinin-A receptor antagonists.,  37  (21): [PMID:7932591] [10.1021/jm00047a021]

3. Pascal Y, Andrianjara CR, Auclair E, Avenel N, Bertin B, Calvet A, Féru F, Lardon S, Moodley I, Ouagued M, Payne A, Pruniaux MP, Szilagyi C..  (2000)  Synthesis and structure-activity relationships of 4-oxo-1-phenyl-3,4,6,7-tetrahydro-[1,4]diazepino[6,7,1-hi]indoles: novel PDE4 inhibitors.,  10  (1): [PMID:10636238] [10.1016/s0960-894x(99)00573-9]

Source

Source(1):

• Scientific Literature