(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-([1-(propan-2-yl)-1H-pyrazol-5-yl]methoxy)phenyl)propanoic acid

ID: ALA4743512

Chembl Id: CHEMBL4743512

PubChem CID: 162646430

Max Phase: Preclinical

Molecular Formula: C40H42ClFN6O6S

Molecular Weight: 789.33

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C40H42ClFN6O6S/c1-24(2)48-27(13-14-45-48)22-52-29-8-6-5-7-26(29)21-32(40(49)50)54-38-35-34(37(31-11-12-33(42)53-31)55-39(35)44-23-43-38)28-9-10-30(36(41)25(28)3)51-20-19-47-17-15-46(4)16-18-47/h5-14,23-24,32H,15-22H2,1-4H3,(H,49,50)/t32-/m1/s1

Standard InChI Key:  SROQAUGQBMQWCS-JGCGQSQUSA-N

Alternative Forms

1. Parent:

   

   ALA4743512

   ---

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: 789.33

Molecular Weight (Monoisotopic): 788.2559

AlogP: 7.78

#Rotatable Bonds: 15

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: 4.61

CX LogD: 4.47

Aromatic Rings: 6

Heavy Atoms: 55

QED Weighted: 0.11

Np Likeness Score: -1.00

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