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

ID: ALA4783749

Chembl Id: CHEMBL4783749

PubChem CID: 135286961

Max Phase: Preclinical

Molecular Formula: C24H23ClFN5O

Molecular Weight: 451.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(N)ccc1F

Standard InChI:  InChI=1S/C24H23ClFN5O/c1-13(17-9-16(27)5-6-20(17)26)31-22-18-8-14(4-7-21(18)28-12-19(22)25)15-10-29-23(30-11-15)24(2,3)32/h4-13,32H,27H2,1-3H3,(H,28,31)/t13-/m1/s1

Standard InChI Key:  VTDKJYWNVKKUJD-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA4783749

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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: 451.93

Molecular Weight (Monoisotopic): 451.1575

AlogP: 5.47

#Rotatable Bonds: 5

Polar Surface Area: 96.95

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.36

CX Basic pKa: 6.20

CX LogP: 3.98

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.96

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