(2R)-3-(2-[(1-Butyl-1H-pyrazol-5-yl)methoxy]phenyl)-2-([(5Sa)-5-(3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl)-6-(prop-1-yn-1-yl)thieno[2,3-d]pyrimidin-4-yl]oxy)propanoic acid

ID: ALA4752909

Chembl Id: CHEMBL4752909

PubChem CID: 162653162

Max Phase: Preclinical

Molecular Formula: C40H45ClN6O5S

Molecular Weight: 757.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#Cc1sc2ncnc(O[C@H](Cc3ccccc3OCc3ccnn3CCCC)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C

Standard InChI:  InChI=1S/C40H45ClN6O5S/c1-5-7-17-47-29(15-16-44-47)25-51-31-12-9-8-11-28(31)24-33(40(48)49)52-38-36-35(34(10-6-2)53-39(36)43-26-42-38)30-13-14-32(37(41)27(30)3)50-23-22-46-20-18-45(4)19-21-46/h8-9,11-16,26,33H,5,7,17-25H2,1-4H3,(H,48,49)/t33-/m1/s1

Standard InChI Key:  KGAMCGZAUWAGQX-MGBGTMOVSA-N

Alternative Forms

1. Parent:

   

   ALA4752909

   ---

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: 757.36

Molecular Weight (Monoisotopic): 756.2861

AlogP: 6.97

#Rotatable Bonds: 16

Polar Surface Area: 115.07

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.83

CX Basic pKa: 7.65

CX LogP: 5.54

CX LogD: 5.40

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.11

Np Likeness Score: -0.83

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