4-(5-(4-(4-chlorophenyl)thiazol-2-yl)-1-(2,6-diethylphenyl)-2-(2-methylprop-1-enyl)-6-oxo-1,6-dihydropyridine-3-carbonyl)piperazine-2-carboxylic acid

ID: ALA4879014

PubChem CID: 137548484

Max Phase: Preclinical

Molecular Formula: C34H35ClN4O4S

Molecular Weight: 631.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O

Standard InChI:  InChI=1S/C34H35ClN4O4S/c1-5-21-8-7-9-22(6-2)30(21)39-29(16-20(3)4)25(32(40)38-15-14-36-27(18-38)34(42)43)17-26(33(39)41)31-37-28(19-44-31)23-10-12-24(35)13-11-23/h7-13,16-17,19,27,36H,5-6,14-15,18H2,1-4H3,(H,42,43)

Standard InChI Key:  BKMWGHILZLPBQX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   46.7666   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.7644   -8.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 34  1  0
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  8 39  2  0
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 42 43  1  0
 42 44  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879014

   ---

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: 631.20

Molecular Weight (Monoisotopic): 630.2068

AlogP: 6.33

#Rotatable Bonds: 8

Polar Surface Area: 104.53

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.56

CX Basic pKa: 7.85

CX LogP: 4.14

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: -0.85

References

1. Rohde JM, Karavadhi S, Pragani R, Liu L, Fang Y, Zhang W, McIver A, Zheng H, Liu Q, Davis MI, Urban DJ, Lee TD, Cheff DM, Hollingshead M, Henderson MJ, Martinez NJ, Brimacombe KR, Yasgar A, Zhao W, Klumpp-Thomas C, Michael S, Covey J, Moore WJ, Stott GM, Li Z, Simeonov A, Jadhav A, Frye S, Hall MD, Shen M, Wang X, Patnaik S, Boxer MB..  (2021)  Discovery and Optimization of 2H-1λ²-Pyridin-2-one Inhibitors of Mutant Isocitrate Dehydrogenase 1 for the Treatment of Cancer.,  64  (8.0): [PMID:33822623] [10.1021/acs.jmedchem.1c00019]

Source

Source(1):

• Scientific Literature