ID: ALA4757943

Max Phase: Preclinical

Molecular Formula: C46H43ClFN7O5S

Molecular Weight: 860.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccncc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1

Standard InChI:  InChI=1S/C46H43ClFN7O5S/c1-28-14-16-49-25-35(28)43-50-17-15-33(53-43)26-59-36-7-5-4-6-31(36)24-38(46(56)57)60-44-40-39(42(61-45(40)52-27-51-44)30-8-10-32(48)11-9-30)34-12-13-37(41(47)29(34)2)58-23-22-55-20-18-54(3)19-21-55/h4-17,25,27,38H,18-24,26H2,1-3H3,(H,56,57)/t38-/m1/s1

Standard InChI Key:  DMBRVEYWMLVOLT-KXQOOQHDSA-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: 860.41

Molecular Weight (Monoisotopic): 859.2719

AlogP: 8.57

#Rotatable Bonds: 15

Polar Surface Area: 135.92

Molecular Species: ACID

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.12

CX Basic pKa: 7.65

CX LogP: 5.84

CX LogD: 5.73

Aromatic Rings: 7

Heavy Atoms: 61

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