ID: ALA4635323

Max Phase: Preclinical

Molecular Formula: C35H47N7O6S

Molecular Weight: 693.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3[C@H](C(=O)N[C@@H](CCc4ccccc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)CCC3(C)C)cccc12

Standard InChI:  InChI=1S/C35H47N7O6S/c1-35(2)21-20-29(42(35)49(47,48)30-17-9-13-24-25(30)14-8-16-28(24)41(3)4)32(44)39-26(19-18-23-11-6-5-7-12-23)31(43)40-27(33(45)46)15-10-22-38-34(36)37/h5-9,11-14,16-17,26-27,29H,10,15,18-22H2,1-4H3,(H,39,44)(H,40,43)(H,45,46)(H4,36,37,38)/t26-,27-,29-/m0/s1

Standard InChI Key:  HITJNGRAHPUZAW-YCVJPRETSA-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: 693.87

Molecular Weight (Monoisotopic): 693.3309

AlogP: 2.79

#Rotatable Bonds: 15

Polar Surface Area: 198.02

Molecular Species: ZWITTERION

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.64

CX Basic pKa: 11.83

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.08

Np Likeness Score: -0.25

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