ID: ALA591346

Max Phase: Preclinical

Molecular Formula: C42H45ClN6O5S2

Molecular Weight: 813.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)

Standard InChI Key:  HPLNQCPCUACXLM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 813.45

Molecular Weight (Monoisotopic): 812.2581

AlogP: 7.88

#Rotatable Bonds: 16

Polar Surface Area: 128.13

Molecular Species: ZWITTERION

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.27

CX Basic pKa: 9.40

CX LogP: 7.48

CX LogD: 6.43

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.06

Np Likeness Score: -1.47

References

1. Zhang Z, Liu X, Zhao L, Zhou Y, Shi J, Chen W, Li J..  (2022)  A review on the treatment of multiple myeloma with small molecular agents in the past five years.,  229  [PMID:34974338] [10.1016/j.ejmech.2021.114053]

2. Liu T, Wu Z, He Y, Xiao Y, Xia C..  (2020)  Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy.,  201  [PMID:32563811] [10.1016/j.ejmech.2020.112446]

Source

Source(1):

• Scientific Literature