ID: ALA4642151

Max Phase: Preclinical

Molecular Formula: C35H44N8O6S

Molecular Weight: 704.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

Standard InChI:  InChI=1S/C35H44N8O6S/c1-42(2)29-16-7-12-25-24(29)11-8-17-31(25)50(48,49)43-19-6-5-15-30(43)33(45)41-28(20-22-21-39-26-13-4-3-10-23(22)26)32(44)40-27(34(46)47)14-9-18-38-35(36)37/h3-4,7-8,10-13,16-17,21,27-28,30,39H,5-6,9,14-15,18-20H2,1-2H3,(H,40,44)(H,41,45)(H,46,47)(H4,36,37,38)/t27-,28-,30-/m0/s1

Standard InChI Key:  MSRYTDWONDDHQL-XEVVZDEMSA-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: 704.85

Molecular Weight (Monoisotopic): 704.3105

AlogP: 2.49

#Rotatable Bonds: 14

Polar Surface Area: 213.81

Molecular Species: ZWITTERION

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.68

CX Basic pKa: 11.80

CX LogP: 0.79

CX LogD: 0.79

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.06

Np Likeness Score: -0.59

References

1. de la Sierra-Gallay IL, Belnou M, Chambraud B, Genet M, van Tilbeurgh H, Aumont-Nicaise M, Desmadril M, Baulieu EE, Jacquot Y, Byrne C..  (2020)  Bioinspired Hybrid Fluorescent Ligands for the FK1 Domain of FKBP52.,  63  (18): [PMID:32866001] [10.1021/acs.jmedchem.0c00825]

Source

Source(1):

• Scientific Literature