(4-(3-chlorophenyl)piperazin-1-yl)(2-phenyl-8-(thiophen-2-yl)quinolin-4-yl)methanone

ID: ALA4755034

Chembl Id: CHEMBL4755034

PubChem CID: 162654911

Max Phase: Preclinical

Molecular Formula: C30H24ClN3OS

Molecular Weight: 510.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc(-c2ccccc2)nc2c(-c3cccs3)cccc12)N1CCN(c2cccc(Cl)c2)CC1

Standard InChI:  InChI=1S/C30H24ClN3OS/c31-22-9-4-10-23(19-22)33-14-16-34(17-15-33)30(35)26-20-27(21-7-2-1-3-8-21)32-29-24(26)11-5-12-25(29)28-13-6-18-36-28/h1-13,18-20H,14-17H2

Standard InChI Key:  ZPLSVZYVWADIRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755034

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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: 510.06

Molecular Weight (Monoisotopic): 509.1329

AlogP: 7.25

#Rotatable Bonds: 4

Polar Surface Area: 36.44

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.80

CX LogP: 7.23

CX LogD: 7.23

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.80

References

1. Bum-Erdene K,Liu D,Xu D,Ghozayel MK,Meroueh SO.  (2021)  Design and Synthesis of Fragment Derivatives with a Unique Inhibition Mechanism of the uPAR·uPA Interaction.,  12  (1): [PMID:33488965] [10.1021/acsmedchemlett.0c00422]

Source

Source(1):

• Scientific Literature