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

ID: ALA4740339

Chembl Id: CHEMBL4740339

PubChem CID: 162644966

Max Phase: Preclinical

Molecular Formula: C43H39ClFN7O6S

Molecular Weight: 836.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnc(-c5ccncc5)n4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C43H39ClFN7O6S/c1-26-30(7-8-32(38(26)44)55-22-21-52-19-17-51(2)18-20-52)36-37-41(48-25-49-42(37)59-39(36)33-9-10-35(45)57-33)58-34(43(53)54)23-28-5-3-4-6-31(28)56-24-29-13-16-47-40(50-29)27-11-14-46-15-12-27/h3-16,25,34H,17-24H2,1-2H3,(H,53,54)/t34-/m1/s1

Standard InChI Key:  LKNLBMFPPQZZEC-UUWRZZSWSA-N

Alternative Forms

1. Parent:

   

   ALA4740339

   ---

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: 836.35

Molecular Weight (Monoisotopic): 835.2355

AlogP: 7.85

#Rotatable Bonds: 15

Polar Surface Area: 149.06

Molecular Species: ACID

HBA: 13

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.99

CX Basic pKa: 7.65

CX LogP: 4.14

CX LogD: 4.01

Aromatic Rings: 7

Heavy Atoms: 59

QED Weighted: 0.11

Np Likeness Score: -1.01

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