4-[(4S,5R)-2-[4-(3-amino-3-oxo-propanoyl)-2-tert-butoxy-phenyl]-5-(1H-indol-3-yl)-1-(3-oxopiperazine-1-carbonyl)-4,5-dihydroimidazol-4-yl]benzoic acid

ID: ALA5280949

Chembl Id: CHEMBL5280949

Max Phase: Preclinical

Molecular Formula: C36H36N6O7

Molecular Weight: 664.72

Names and Identifiers

Canonical SMILES:  CC(C)(C)Oc1cc(C(=O)CC(N)=O)ccc1C1=N[C@@H](c2ccc(C(=O)O)cc2)[C@@H](c2c[nH]c3ccccc23)N1C(=O)N1CCNC(=O)C1

Standard InChI:  InChI=1S/C36H36N6O7/c1-36(2,3)49-28-16-22(27(43)17-29(37)44)12-13-24(28)33-40-31(20-8-10-21(11-9-20)34(46)47)32(25-18-39-26-7-5-4-6-23(25)26)42(33)35(48)41-15-14-38-30(45)19-41/h4-13,16,18,31-32,39H,14-15,17,19H2,1-3H3,(H2,37,44)(H,38,45)(H,46,47)/t31-,32+/m0/s1

Standard InChI Key:  QSAOHHKDDGKZTL-AJQTZOPKSA-N

Alternative Forms

1. Parent:

   

   ALA5280949

   ---

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: 664.72

Molecular Weight (Monoisotopic): 664.2645

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 187.49

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.06

CX Basic pKa: 3.62

CX LogP: 2.32

CX LogD: -0.32

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: 0.00

References

1. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y..  (2021)  Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions.,  64  (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940]

Source

Source(1):

• Scientific Literature