(1S,7S,10S,21R)-21-isopropyl-7-methyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

ID: ALA4777660

Chembl Id: CHEMBL4777660

PubChem CID: 90321326

Max Phase: Preclinical

Molecular Formula: C20H30N4O6S2

Molecular Weight: 486.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)O2

Standard InChI:  InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)23-14-10-32-31-7-5-4-6-13(8-15(25)24-17)30-16(26)9-21-18(27)12(3)22-19(14)28/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,27)(H,22,28)(H,23,29)(H,24,25)/b6-4+/t12-,13+,14+,17+/m0/s1

Standard InChI Key:  KBZNWUYWTVLQMZ-KCYGMNOSSA-N

Alternative Forms

1. Parent:

   

   ALA4777660

   (1S,7S,10S,16E,21R)-7-methyl-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone

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

Calculated Properties

Molecular Weight: 486.62

Molecular Weight (Monoisotopic): 486.1607

AlogP: -0.11

#Rotatable Bonds: 1

Polar Surface Area: 142.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa:

CX LogP: -0.72

CX LogD: -0.72

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.23

Np Likeness Score: 2.49

References

1. Narita K,Matsuhara K,Itoh J,Akiyama Y,Dan S,Yamori T,Ito A,Yoshida M,Katoh T.  (2016)  Synthesis and biological evaluation of novel FK228 analogues as potential isoform selective HDAC inhibitors.,  121  [PMID:27318982] [10.1016/j.ejmech.2016.05.031]

Source

Source(1):

• Scientific Literature