(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-([1-(propan-2-yl)-1H-pyrazol-5-yl]methoxy)phenyl)propanoic acid

ID: ALA4761803

Chembl Id: CHEMBL4761803

PubChem CID: 162660509

Max Phase: Preclinical

Molecular Formula: C42H44ClFN6O5S

Molecular Weight: 799.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4C(C)C)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C42H44ClFN6O5S/c1-26(2)50-31(15-16-47-50)24-54-33-8-6-5-7-29(33)23-35(42(51)52)55-40-37-36(39(56-41(37)46-25-45-40)28-9-11-30(44)12-10-28)32-13-14-34(38(43)27(32)3)53-22-21-49-19-17-48(4)18-20-49/h5-16,25-26,35H,17-24H2,1-4H3,(H,51,52)/t35-/m1/s1

Standard InChI Key:  ZUUJGEBSVQIBAD-PGUFJCEWSA-N

Alternative Forms

1. Parent:

   

   ALA4761803

   ---

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: 799.37

Molecular Weight (Monoisotopic): 798.2766

AlogP: 8.18

#Rotatable Bonds: 15

Polar Surface Area: 115.07

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.07

CX Basic pKa: 7.65

CX LogP: 5.66

CX LogD: 5.52

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.11

Np Likeness Score: -1.09

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