ID: ALA4638438

Max Phase: Preclinical

Molecular Formula: C38H45N7O6S

Molecular Weight: 727.89

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

Standard InChI:  InChI=1S/C38H45N7O6S/c1-44(2)32-18-8-16-29-28(32)15-9-19-34(29)52(50,51)45-24-27-14-7-6-13-26(27)23-33(45)36(47)42-30(21-20-25-11-4-3-5-12-25)35(46)43-31(37(48)49)17-10-22-41-38(39)40/h3-9,11-16,18-19,30-31,33H,10,17,20-24H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)(H4,39,40,41)/t30-,31-,33-/m0/s1

Standard InChI Key:  NFVWCTCSBUAILT-PHDGFQFKSA-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: 727.89

Molecular Weight (Monoisotopic): 727.3152

AlogP: 2.97

#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: 3.65

CX Basic pKa: 11.81

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.49

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