2-(5-(3-Chloro-4-((2,5-dimethylphenyl)amino)quinolin-6-yl)-pyrimidin-2-yl)propan-2-ol

ID: ALA4779059

Chembl Id: CHEMBL4779059

PubChem CID: 162663006

Max Phase: Preclinical

Molecular Formula: C24H23ClN4O

Molecular Weight: 418.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C)c(Nc2c(Cl)cnc3ccc(-c4cnc(C(C)(C)O)nc4)cc23)c1

Standard InChI:  InChI=1S/C24H23ClN4O/c1-14-5-6-15(2)21(9-14)29-22-18-10-16(7-8-20(18)26-13-19(22)25)17-11-27-23(28-12-17)24(3,4)30/h5-13,30H,1-4H3,(H,26,29)

Standard InChI Key:  CSGOXEMKTHBXKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779059

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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: 418.93

Molecular Weight (Monoisotopic): 418.1560

AlogP: 5.93

#Rotatable Bonds: 4

Polar Surface Area: 70.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.36

CX Basic pKa: 5.43

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.02

References

1. Xiao HY,Li N,Duan JJ,Jiang B,Lu Z,Ngu K,Tino J,Kopcho LM,Lu H,Chen J,Tebben AJ,Sheriff S,Chang CY,Yanchunas J,Calambur D,Gao M,Shuster DJ,Susulic V,Xie JH,Guarino VR,Wu DR,Gregor KR,Goldstine CB,Hynes J,Macor JE,Salter-Cid L,Burke JR,Shaw PJ,Dhar TGM.  (2020)  Biologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNFα Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches.,  63  (23): [PMID:33261314] [10.1021/acs.jmedchem.0c01732]

Source

Source(1):

• Scientific Literature