4-[[(2R,3S,4S,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-5-(2,2-dimethylpropyl)-4-[(4-pyridylmethylamino)methyl]pyrrolidine-2-carbonyl]amino]-3-methoxy-benzoic acid

ID: ALA5181559

Chembl Id: CHEMBL5181559

PubChem CID: 164946763

Max Phase: Preclinical

Molecular Formula: C37H38Cl2F2N4O4

Molecular Weight: 711.64

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F

Standard InChI:  InChI=1S/C37H38Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-17,30-31,33,43,45H,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1

Standard InChI Key:  UBACXUKBTJKWLY-GXFZAZKKSA-N

Alternative Forms

1. Parent:

   

   ALA5181559

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 711.64

Molecular Weight (Monoisotopic): 710.2238

AlogP: 7.60

#Rotatable Bonds: 11

Polar Surface Area: 112.58

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.96

CX Basic pKa: 9.15

CX LogP: 4.70

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.74

References

1. Zhang S, Yan Z, Li Y, Gong Y, Lyu X, Lou J, Zhang D, Meng X, Zhao Y..  (2022)  Structure-Based Discovery of MDM2/4 Dual Inhibitors that Exert Antitumor Activities against MDM4-Overexpressing Cancer Cells.,  65  (8.0): [PMID:35420431] [10.1021/acs.jmedchem.2c00095]

Source

Source(1):

• Scientific Literature