ID: ALA4648299

Max Phase: Preclinical

Molecular Formula: C33H43N7O7S

Molecular Weight: 681.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

Standard InChI:  InChI=1S/C33H43N7O7S/c1-39(2)27-14-6-12-24-23(27)11-7-15-29(24)48(46,47)40-20-22(41)19-28(40)31(43)37-25(17-16-21-9-4-3-5-10-21)30(42)38-26(32(44)45)13-8-18-36-33(34)35/h3-7,9-12,14-15,22,25-26,28,41H,8,13,16-20H2,1-2H3,(H,37,43)(H,38,42)(H,44,45)(H4,34,35,36)/t22-,25+,26+,28+/m1/s1

Standard InChI Key:  XQQSYSSWVQNXDX-NGXSIQFZSA-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: 681.82

Molecular Weight (Monoisotopic): 681.2945

AlogP: 0.98

#Rotatable Bonds: 15

Polar Surface Area: 218.25

Molecular Species: ZWITTERION

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.64

CX Basic pKa: 11.78

CX LogP: -0.46

CX LogD: -0.46

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: -0.36

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