(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-methylphenyl)pyrimidin-4-yl]methoxy)phenyl)propanoic acid

ID: ALA4751609

Chembl Id: CHEMBL4751609

PubChem CID: 162653128

Max Phase: Preclinical

Molecular Formula: C47H44ClFN6O5S

Molecular Weight: 859.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI:  InChI=1S/C47H44ClFN6O5S/c1-29-8-4-6-10-35(29)44-50-19-18-34(53-44)27-59-37-11-7-5-9-32(37)26-39(47(56)57)60-45-41-40(43(61-46(41)52-28-51-45)31-12-14-33(49)15-13-31)36-16-17-38(42(48)30(36)2)58-25-24-55-22-20-54(3)21-23-55/h4-19,28,39H,20-27H2,1-3H3,(H,56,57)/t39-/m1/s1

Standard InChI Key:  JTRJEGDKNHSFAA-LDLOPFEMSA-N

Alternative Forms

1. Parent:

   

   ALA4751609

   ---

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: 859.42

Molecular Weight (Monoisotopic): 858.2766

AlogP: 9.17

#Rotatable Bonds: 15

Polar Surface Area: 123.03

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.12

CX Basic pKa: 7.65

CX LogP: 7.08

CX LogD: 6.95

Aromatic Rings: 7

Heavy Atoms: 61

QED Weighted: 0.11

Np Likeness Score: -1.02

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