(2R)-3-(2-[(1-tert-Butyl-1H-pyrazol-5-yl)methoxy]phenyl)-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)propanoic acid

ID: ALA4779285

Chembl Id: CHEMBL4779285

PubChem CID: 162662566

Max Phase: Preclinical

Molecular Formula: C41H44ClFN6O6S

Molecular Weight: 803.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4C(C)(C)C)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C41H44ClFN6O6S/c1-25-28(10-11-30(36(25)42)52-21-20-48-18-16-47(5)17-19-48)34-35-38(44-24-45-39(35)56-37(34)31-12-13-33(43)54-31)55-32(40(50)51)22-26-8-6-7-9-29(26)53-23-27-14-15-46-49(27)41(2,3)4/h6-15,24,32H,16-23H2,1-5H3,(H,50,51)/t32-/m1/s1

Standard InChI Key:  QVQDJFSFOHUHHH-JGCGQSQUSA-N

Alternative Forms

1. Parent:

   

   ALA4779285

   ---

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: 803.36

Molecular Weight (Monoisotopic): 802.2716

AlogP: 7.95

#Rotatable Bonds: 14

Polar Surface Area: 128.21

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa: 7.65

CX LogP: 4.89

CX LogD: 4.75

Aromatic Rings: 6

Heavy Atoms: 56

QED Weighted: 0.12

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