N1-(4-(4-(4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl)piperazin-1-yl)-4-oxobutyl)-N5-(cyanomethyl)-N5-(phenylsulfonyl)glutaramide

ID: ALA5267536

Chembl Id: CHEMBL5267536

Max Phase: Preclinical

Molecular Formula: C47H51Cl2N7O8S

Molecular Weight: 944.94

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCN(C(=O)CCCNC(=O)CCCC(=O)N(CC#N)S(=O)(=O)c3ccccc3)CC2)c(OC(C)C)c1

Standard InChI:  InChI=1S/C47H51Cl2N7O8S/c1-32(2)64-40-31-37(63-3)22-23-39(40)46-52-44(33-14-18-35(48)19-15-33)45(34-16-20-36(49)21-17-34)56(46)47(60)54-29-27-53(28-30-54)42(58)13-8-25-51-41(57)11-7-12-43(59)55(26-24-50)65(61,62)38-9-5-4-6-10-38/h4-6,9-10,14-23,31-32,44-45H,7-8,11-13,25-30H2,1-3H3,(H,51,57)

Standard InChI Key:  DGFDNIUVJLXQEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267536

   ---

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: 944.94

Molecular Weight (Monoisotopic): 943.2897

AlogP: 7.41

#Rotatable Bonds: 17

Polar Surface Area: 182.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 3.70

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 65

QED Weighted: 0.08

Np Likeness Score: -0.76

References

1. Chan AM, Goodis CC, Pommier EG, Fletcher S..  (2022)  Recent applications of covalent chemistries in protein-protein interaction inhibitors.,  13  (8.0): [PMID:36092144] [10.1039/d2md00112h]

Source

Source(1):

• Scientific Literature