(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-(furan-2-yl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

ID: ALA4762941

Chembl Id: CHEMBL4762941

PubChem CID: 162659476

Max Phase: Preclinical

Molecular Formula: C44H40ClFN6O6S

Molecular Weight: 835.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccco5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C44H40ClFN6O6S/c1-27-32(13-14-34(39(27)45)56-23-21-52-19-17-51(2)18-20-52)37-38-42(48-26-49-43(38)59-40(37)28-9-11-30(46)12-10-28)58-36(44(53)54)24-29-6-3-4-7-33(29)57-25-31-15-16-47-41(50-31)35-8-5-22-55-35/h3-16,22,26,36H,17-21,23-25H2,1-2H3,(H,53,54)/t36-/m1/s1

Standard InChI Key:  DJUCKTJGCAZARA-PSXMRANNSA-N

Alternative Forms

1. Parent:

   

   ALA4762941

   ---

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: 835.36

Molecular Weight (Monoisotopic): 834.2403

AlogP: 8.46

#Rotatable Bonds: 15

Polar Surface Area: 136.17

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.11

CX Basic pKa: 7.65

CX LogP: 5.63

CX LogD: 5.50

Aromatic Rings: 7

Heavy Atoms: 59

QED Weighted: 0.11

Np Likeness Score: -1.12

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