ID: ALA4465718

Max Phase: Preclinical

Molecular Formula: C31H39ClN2O5S

Molecular Weight: 587.18

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1CCCC[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/C31H39ClN2O5S/c1-20-5-2-3-7-28(35)25-11-8-23(25)17-34-18-31(14-4-6-21-15-24(32)10-12-26(21)31)19-39-29-13-9-22(16-27(29)34)30(36)33-40(20,37)38/h9-10,12-13,15-16,20,23,25,28,35H,2-8,11,14,17-19H2,1H3,(H,33,36)/t20-,23+,25-,28+,31+/m1/s1

Standard InChI Key:  BNATWTSFOSDXBZ-CQYHMPFISA-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: 587.18

Molecular Weight (Monoisotopic): 586.2268

AlogP: 5.22

#Rotatable Bonds: 0

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: 3.64

CX LogP: 5.15

CX LogD: 4.64

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.44

Np Likeness Score: 0.26

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