4-[(4S,5R)-4,5-Bis-(4-chloro-phenyl)-2-(2-isopropoxy-4-methoxy-phenyl)-4,5-dihydro-imidazole-1-carbonyl]-piperazin-2-one

ID: ALA191334

Chembl Id: CHEMBL191334

Cas Number: 675576-98-4

PubChem CID: 11433190

Product Number: N129972

Max Phase: Preclinical

Molecular Formula: C30H30Cl2N4O4

Molecular Weight: 581.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Nutlin-3 | nutlin-3A|675576-98-4|Nutlin-3|Nutlin 3a|(-)-Nutlin-3|4-[[(4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-[4-methoxy-2-(1-methylethoxy)phenyl]-1H-imidazol-1-yl]carbonyl]-2-Piperazinone|4-((4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-2-one|nutlin 3|(-)-Nutlin 3|CHEMBL191334|L7C92IOE65|53IA0V845C|Nutlin-3a chiral|(+)-Nutlin-3|2-Piperazinone, 4-(((4S,5R)-4,5-bis(4-chlorophenyl)-4,5-dihydro-2-(4-methoxy-2-(1-methylethoxy)phenShow More⌵

Canonical SMILES:  COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1

Standard InChI:  InChI=1S/C30H30Cl2N4O4/c1-18(2)40-25-16-23(39-3)12-13-24(25)29-34-27(19-4-8-21(31)9-5-19)28(20-6-10-22(32)11-7-20)36(29)30(38)35-15-14-33-26(37)17-35/h4-13,16,18,27-28H,14-15,17H2,1-3H3,(H,33,37)/t27-,28+/m0/s1

Standard InChI Key:  BDUHCSBCVGXTJM-WUFINQPMSA-N

Alternative Forms

1. Parent:

   

   ALA191334

   Nutlin-3a

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.50

Molecular Weight (Monoisotopic): 580.1644

AlogP: 5.89

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.64

CX Basic pKa: 3.65

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.39

Np Likeness Score: -0.25

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Source

Source(2):

• Scientific Literature
• Sanger Institute Genomics of Drug Sensitivity in Cancer