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

ID: ALA4753960

Chembl Id: CHEMBL4753960

PubChem CID: 162654980

Max Phase: Preclinical

Molecular Formula: C42H43ClFN7O7S

Molecular Weight: 844.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(N5CCOCC5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C42H43ClFN7O7S/c1-26-29(7-8-31(37(26)43)55-22-17-50-15-13-49(2)14-16-50)35-36-39(46-25-47-40(36)59-38(35)32-9-10-34(44)57-32)58-33(41(52)53)23-27-5-3-4-6-30(27)56-24-28-11-12-45-42(48-28)51-18-20-54-21-19-51/h3-12,25,33H,13-24H2,1-2H3,(H,52,53)/t33-/m1/s1

Standard InChI Key:  WVHKLSAUSXZULJ-MGBGTMOVSA-N

Alternative Forms

1. Parent:

   

   ALA4753960

   ---

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: 844.37

Molecular Weight (Monoisotopic): 843.2617

AlogP: 6.63

#Rotatable Bonds: 15

Polar Surface Area: 148.64

Molecular Species: ACID

HBA: 14

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.89

CX Basic pKa: 7.65

CX LogP: 4.21

CX LogD: 4.07

Aromatic Rings: 6

Heavy Atoms: 59

QED Weighted: 0.12

Np Likeness Score: -1.11

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