5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine fumarate

ID: ALA2022280

Chembl Id: CHEMBL2022280

Cas Number: 174762-89-1

PubChem CID: 6443209

Max Phase: Preclinical

Molecular Formula: C21H21ClN4O5

Molecular Weight: 328.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C17H17ClN4O.C4H4O4/c1-21-7-9-22(10-8-21)16-13-3-2-6-19-17(13)23-15-5-4-12(18)11-14(15)20-16;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  SIEDMRDHKJJFRF-WLHGVMLRSA-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

Calculated Properties

Molecular Weight: 328.80

Molecular Weight (Monoisotopic): 328.1091

AlogP: 3.17

#Rotatable Bonds: ┄

Polar Surface Area: 40.96

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.10

CX LogP: 2.84

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -0.97

References

1. Liégeois JF, Deville M, Dilly S, Lamy C, Mangin F, Résimont M, Tarazi FI..  (2012)  New pyridobenzoxazepine derivatives derived from 5-(4-methylpiperazin-1-yl)-8-chloro-pyrido[2,3-b][1,5]benzoxazepine (JL13): chemical synthesis and pharmacological evaluation.,  55  (4): [PMID:22268448] [10.1021/jm2013419]

Source

Source(1):

• Scientific Literature