ID: ALA4850926

Max Phase: Preclinical

Molecular Formula: C26H23ClN6O3S

Molecular Weight: 535.03

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2

Standard InChI:  InChI=1S/C26H23ClN6O3S/c1-13-14(2)37-26-22(13)23(16-4-8-18(27)9-5-16)29-20(24-31-30-15(3)33(24)26)12-21(34)28-19-10-6-17(7-11-19)25(35)32-36/h4-11,20,36H,12H2,1-3H3,(H,28,34)(H,32,35)/t20-/m0/s1

Standard InChI Key:  JBPWXWQIGDWQHR-FQEVSTJZSA-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: 535.03

Molecular Weight (Monoisotopic): 534.1241

AlogP: 4.95

#Rotatable Bonds: 5

Polar Surface Area: 121.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.20

CX Basic pKa: 4.12

CX LogP: 4.34

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: -1.37

References

1. Peng X, Sun Z, Kuang P, Chen J..  (2020)  Recent progress on HDAC inhibitors with dual targeting capabilities for cancer treatment.,  208  [PMID:32961382] [10.1016/j.ejmech.2020.112831]

2. Ren Q, Gao W..  (2021)  Current status in the discovery of dual BET/HDAC inhibitors.,  31  [PMID:33229136] [10.1016/j.bmcl.2020.127671]

3. Ren Q, Gao W..  (2021)  Current status in the discovery of dual BET/HDAC inhibitors.,  38  [PMID:33685790] [10.1016/j.bmcl.2021.127829]

4. Bass AKA, El-Zoghbi MS, Nageeb EM, Mohamed MFA, Badr M, Abuo-Rahma GEA..  (2021)  Comprehensive review for anticancer hybridized multitargeting HDAC inhibitors.,  209  [PMID:33077264] [10.1016/j.ejmech.2020.112904]

5. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L..  (2021)  Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development.,  64  (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487]

6. Duan YC, Zhang SJ, Shi XJ, Jin LF, Yu T, Song Y, Guan YY..  (2021)  Research progress of dual inhibitors targeting crosstalk between histone epigenetic modulators for cancer therapy.,  222  [PMID:34107385] [10.1016/j.ejmech.2021.113588]

7. Liang D, Yu Y, Ma Z..  (2020)  Novel strategies targeting bromodomain-containing protein 4 (BRD4) for cancer drug discovery.,  200  [PMID:32502863] [10.1016/j.ejmech.2020.112426]

Source

Source(1):

• Scientific Literature