(R)-2-(5-(3-Chloro-4-((1-(2-fluorophenyl)ethyl)amino)quinolin-6-yl)pyrimidin-2-yl)propan-2-ol

ID: ALA4787001

Chembl Id: CHEMBL4787001

PubChem CID: 126531356

Max Phase: Preclinical

Molecular Formula: C24H22ClFN4O

Molecular Weight: 436.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F

Standard InChI:  InChI=1S/C24H22ClFN4O/c1-14(17-6-4-5-7-20(17)26)30-22-18-10-15(8-9-21(18)27-13-19(22)25)16-11-28-23(29-12-16)24(2,3)31/h4-14,31H,1-3H3,(H,27,30)/t14-/m1/s1

Standard InChI Key:  TZXWJHVVESOPPE-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA4787001

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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: 436.92

Molecular Weight (Monoisotopic): 436.1466

AlogP: 5.88

#Rotatable Bonds: 5

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: 6.20

CX LogP: 4.76

CX LogD: 4.74

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.08

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