ID: ALA4758300

Max Phase: Preclinical

Molecular Formula: C40H38ClFN6O5S

Molecular Weight: 769.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c(-c2c(-c3ccc(F)cc3)sc3ncnc(O[C@H](Cc4ccccc4OCc4cnccn4)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl

Standard InChI:  InChI=1S/C40H38ClFN6O5S/c1-25-30(11-12-32(36(25)41)51-20-19-48-17-15-47(2)16-18-48)34-35-38(45-24-46-39(35)54-37(34)26-7-9-28(42)10-8-26)53-33(40(49)50)21-27-5-3-4-6-31(27)52-23-29-22-43-13-14-44-29/h3-14,22,24,33H,15-21,23H2,1-2H3,(H,49,50)/t33-/m1/s1

Standard InChI Key:  SADZXBZFMGZHNM-MGBGTMOVSA-N

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

Properties

Molecular Weight: 769.30

Molecular Weight (Monoisotopic): 768.2297

AlogP: 7.20

#Rotatable Bonds: 14

Polar Surface Area: 123.03

Molecular Species: ACID

HBA: 11

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.00

CX Basic pKa: 7.65

CX LogP: 4.19

CX LogD: 4.04

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.12

Np Likeness Score: -1.06

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