(2R)-2-([(5Sa)-5-(3-Chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl)-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy)-3-(2-([2-(morpholin-4-yl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

ID: ALA4741562

Chembl Id: CHEMBL4741562

PubChem CID: 162645345

Max Phase: Preclinical

Molecular Formula: C44H45ClFN7O6S

Molecular Weight: 854.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(N5CCOCC5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C44H45ClFN7O6S/c1-28-33(11-12-35(39(28)45)57-24-19-52-17-15-51(2)16-18-52)37-38-41(48-27-49-42(38)60-40(37)29-7-9-31(46)10-8-29)59-36(43(54)55)25-30-5-3-4-6-34(30)58-26-32-13-14-47-44(50-32)53-20-22-56-23-21-53/h3-14,27,36H,15-26H2,1-2H3,(H,54,55)/t36-/m1/s1

Standard InChI Key:  SKZIKLYPILYOLX-PSXMRANNSA-N

Alternative Forms

1. Parent:

   

   ALA4741562

   ---

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: 854.40

Molecular Weight (Monoisotopic): 853.2825

AlogP: 7.03

#Rotatable Bonds: 15

Polar Surface Area: 135.50

Molecular Species: ACID

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.01

CX Basic pKa: 7.65

CX LogP: 5.27

CX LogD: 5.13

Aromatic Rings: 6

Heavy Atoms: 60

QED Weighted: 0.11

Np Likeness Score: -1.19

References

1. Szlavik Z,Csekei M,Paczal A,Szabo ZB,Sipos S,Radics G,Proszenyak A,Balint B,Murray J,Davidson J,Chen I,Dokurno P,Surgenor AE,Daniels ZM,Hubbard RE,Le Toumelin-Braizat G,Claperon A,Lysiak-Auvity G,Girard AM,Bruno A,Chanrion M,Colland F,Maragno AL,Demarles D,Geneste O,Kotschy A.  (2020)  Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.,  63  (22): [PMID:33146521] [10.1021/acs.jmedchem.0c01234]

Source

Source(1):

• Scientific Literature