ID: ALA5171934

Max Phase: Preclinical

Molecular Formula: C47H61N7O6S

Molecular Weight: 852.12

Representations

Canonical SMILES:  CCCNNC(=O)c1ccc(-c2ccc(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1

Standard InChI:  InChI=1S/C47H61N7O6S/c1-7-26-49-53-44(58)36-20-16-33(17-21-36)34-22-24-37(25-23-34)51-40(56)12-10-8-9-11-13-41(57)52-43(47(4,5)6)46(60)54-28-38(55)27-39(54)45(59)50-30(2)32-14-18-35(19-15-32)42-31(3)48-29-61-42/h14-25,29-30,38-39,43,49,55H,7-13,26-28H2,1-6H3,(H,50,59)(H,51,56)(H,52,57)(H,53,58)/t30-,38+,39-,43+/m0/s1

Standard InChI Key:  INXGMIWEZJNJOA-NVZKIFIHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 852.12

Molecular Weight (Monoisotopic): 851.4404

AlogP: 7.08

#Rotatable Bonds: 19

Polar Surface Area: 181.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.56

CX Basic pKa: 3.86

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.04

Np Likeness Score: -0.69

References

1. He X, Hui Z, Xu L, Bai R, Gao Y, Wang Z, Xie T, Ye XY..  (2022)  Medicinal chemistry updates of novel HDACs inhibitors (2020 to present).,  227  [PMID:34775332] [10.1016/j.ejmech.2021.113946]

Source

Source(1):

• Scientific Literature