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

ID: ALA4749864

Chembl Id: CHEMBL4749864

PubChem CID: 162651872

Max Phase: Preclinical

Molecular Formula: C45H41ClFN7O5S

Molecular Weight: 846.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccccn5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C45H41ClFN7O5S/c1-28-33(14-15-36(40(28)46)57-24-23-54-21-19-53(2)20-22-54)38-39-43(50-27-51-44(39)60-41(38)29-10-12-31(47)13-11-29)59-37(45(55)56)25-30-7-3-4-9-35(30)58-26-32-16-18-49-42(52-32)34-8-5-6-17-48-34/h3-18,27,37H,19-26H2,1-2H3,(H,55,56)/t37-/m1/s1

Standard InChI Key:  HBUPRXKVTBAETL-DIPNUNPCSA-N

Alternative Forms

1. Parent:

   

   ALA4749864

   ---

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: 846.38

Molecular Weight (Monoisotopic): 845.2562

AlogP: 8.26

#Rotatable Bonds: 15

Polar Surface Area: 135.92

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: 5.73

CX LogD: 5.60

Aromatic Rings: 7

Heavy Atoms: 60

QED Weighted: 0.11

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