2-(4-chlorophenyl)-6-(piperazin-1-yl)-9-(pyridin-2-ylmethyl)-4H-benzo[b]furo[3,2-e]azepin-10(9H)-one

ID: ALA2385535

Chembl Id: CHEMBL2385535

PubChem CID: 53251162

Max Phase: Preclinical

Molecular Formula: C28H25ClN4O2

Molecular Weight: 484.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccn1

Standard InChI:  InChI=1S/C28H25ClN4O2/c29-22-6-4-19(5-7-22)26-17-21-15-20-16-24(32-13-11-30-12-14-32)8-9-25(20)33(28(34)27(21)35-26)18-23-3-1-2-10-31-23/h1-10,16-17,30H,11-15,18H2

Standard InChI Key:  BPZRWYHATAWWSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2385535

   2-(4-chlorophenyl)-8-piperazin-1-yl-5-(pyridin-2-ylmethyl)-10H-furo[2,3-c][1]benzazepin-4-one

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: 484.99

Molecular Weight (Monoisotopic): 484.1666

AlogP: 5.16

#Rotatable Bonds: 4

Polar Surface Area: 61.61

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 4.44

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.12

References

1. Xiao D, Palani A, Huang X, Sofolarides M, Zhou W, Chen X, Aslanian R, Guo Z, Fossetta J, Tian F, Trivedi P, Spacciapoli P, Whitehurst CE, Lundell D..  (2013)  Conformation constraint of anilides enabling the discovery of tricyclic lactams as potent MK2 non-ATP competitive inhibitors.,  23  (11): [PMID:23602398] [10.1016/j.bmcl.2013.03.109]

Source

Source(1):

• Scientific Literature