N-(4-(5-chlorobenzoxazole-2-yl)phenyl)-2-(4-(3-(dimethylamino)propyl)piperazine-1-yl)acetamide

ID: ALA4762911

Chembl Id: CHEMBL4762911

PubChem CID: 155168354

Max Phase: Preclinical

Molecular Formula: C24H30ClN5O2

Molecular Weight: 455.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCN1CCN(CC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)CC1

Standard InChI:  InChI=1S/C24H30ClN5O2/c1-28(2)10-3-11-29-12-14-30(15-13-29)17-23(31)26-20-7-4-18(5-8-20)24-27-21-16-19(25)6-9-22(21)32-24/h4-9,16H,3,10-15,17H2,1-2H3,(H,26,31)

Standard InChI Key:  QCZSJSGSRLHLGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4762911

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.99

Molecular Weight (Monoisotopic): 455.2088

AlogP: 3.66

#Rotatable Bonds: 8

Polar Surface Area: 64.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.97

CX Basic pKa: 9.40

CX LogP: 3.00

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -2.06

References

1. Osmaniye D,Korkut Çelikateş B,Sağlık BN,Levent S,Acar Çevik U,Kaya Çavuşoğlu B,Ilgın S,Özkay Y,Kaplancıklı ZA.  (2021)  Synthesis of some new benzoxazole derivatives and investigation of their anticancer activities.,  210  [PMID:33183865] [10.1016/j.ejmech.2020.112979]

Source

Source(1):

• Scientific Literature