ID: ALA432762

Max Phase: Preclinical

Molecular Formula: C21H24N2

Molecular Weight: 304.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1c2ccccc2C=C(N2CCN(C)CC2)c2ccccc21

Standard InChI:  InChI=1S/C21H24N2/c1-16-18-8-4-3-7-17(18)15-21(20-10-6-5-9-19(16)20)23-13-11-22(2)12-14-23/h3-10,15-16H,11-14H2,1-2H3

Standard InChI Key:  NLYUVFZOJUSMNV-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: 304.44

Molecular Weight (Monoisotopic): 304.1939

AlogP: 3.90

#Rotatable Bonds: 1

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.75

CX LogP: 3.99

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: 0.07

References

1. Phillips ST, de Paulis T, Baron BM, Siegel BW, Seeman P, Van Tol HH, Guan HC, Smith HE..  (1994)  Binding of 5H-dibenzo[b,e][1,4]diazepine and chiral 5H-dibenzo[a,d]cycloheptene analogues of clozapine to dopamine and serotonin receptors.,  37  (17): [PMID:8064797] [10.1021/jm00043a008]

2. Phillips ST, de Paulis T, Neergaard JR, Baron BM, Siegel BW, Seeman P, Van Tol HH, Guan HC, Smith HE..  (1995)  Binding of 5H-dibenzo[a,d]cycloheptene and dibenz[b,f]oxepin analogues of clozapine to dopamine and serotonin receptors.,  38  (4): [PMID:7861418] [10.1021/jm00004a016]

Source

Source(1):

• Scientific Literature