(+/-)-2-(5-(3-Chloro-4-((1-(2-fluorophenyl)ethyl)amino)-1,7-naphthyridin-6-yl)pyrimidin-2-yl)propan-2-ol

ID: ALA4789048

Chembl Id: CHEMBL4789048

PubChem CID: 126531102

Max Phase: Preclinical

Molecular Formula: C23H21ClFN5O

Molecular Weight: 437.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Nc1c(Cl)cnc2cnc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F

Standard InChI:  InChI=1S/C23H21ClFN5O/c1-13(15-6-4-5-7-18(15)25)30-21-16-8-19(27-12-20(16)26-11-17(21)24)14-9-28-22(29-10-14)23(2,3)31/h4-13,31H,1-3H3,(H,26,30)

Standard InChI Key:  ICBHKKQDLXKXRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789048

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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: 437.91

Molecular Weight (Monoisotopic): 437.1419

AlogP: 5.28

#Rotatable Bonds: 5

Polar Surface Area: 83.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.33

CX Basic pKa: 3.75

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.10

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