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

ID: ALA4757673

Chembl Id: CHEMBL4757673

PubChem CID: 162657064

Max Phase: Preclinical

Molecular Formula: C43H44ClFN6O6S

Molecular Weight: 827.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCc1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI:  InChI=1S/C43H44ClFN6O6S/c1-27-32(12-13-34(39(27)44)55-23-21-51-19-17-50(2)18-20-51)37-38-41(47-26-48-42(38)58-40(37)28-8-10-30(45)11-9-28)57-35(43(52)53)24-29-6-4-5-7-33(29)56-25-31-14-16-46-36(49-31)15-22-54-3/h4-14,16,26,35H,15,17-25H2,1-3H3,(H,52,53)/t35-/m1/s1

Standard InChI Key:  UNOWNXKLDBYEMM-PGUFJCEWSA-N

Alternative Forms

1. Parent:

   

   ALA4757673

   ---

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: 827.38

Molecular Weight (Monoisotopic): 826.2716

AlogP: 7.39

#Rotatable Bonds: 17

Polar Surface Area: 132.26

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.01

CX Basic pKa: 7.65

CX LogP: 4.69

CX LogD: 4.56

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.96

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