ID: ALA4560418

Max Phase: Preclinical

Molecular Formula: C32H39ClN2O5S

Molecular Weight: 599.19

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

Standard InChI:  InChI=1S/C32H39ClN2O5S/c1-2-25-7-3-4-8-29(36)26-12-9-23(26)18-35-19-32(15-5-6-21-16-24(33)11-13-27(21)32)20-40-30-14-10-22(17-28(30)35)31(37)34-41(25,38)39/h4,8,10-11,13-14,16-17,23,25-26,29,36H,2-3,5-7,9,12,15,18-20H2,1H3,(H,34,37)/b8-4+/t23-,25+,26+,29-,32-/m0/s1

Standard InChI Key:  ZZVVBMLGOHPTPZ-ZHYCUCQBSA-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: 599.19

Molecular Weight (Monoisotopic): 598.2268

AlogP: 5.39

#Rotatable Bonds: 1

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.28

CX Basic pKa: 3.63

CX LogP: 5.47

CX LogD: 4.95

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.43

Np Likeness Score: 0.36

References

1. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS..  (2020)  Hot-Spots of Mcl-1 Protein.,  63  (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983]

2. Li K..  (2021)  Interdiction at a protein-protein interface: MCL-1 inhibitors for oncology.,  32  [PMID:33253879] [10.1016/j.bmcl.2020.127717]

3. Wan Y, Fang G, Chen H, Deng X, Tang Z..  (2021)  Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation.,  226  [PMID:34530384] [10.1016/j.ejmech.2021.113837]

Source

Source(1):

• Scientific Literature