ID: ALA4643281

Max Phase: Preclinical

Molecular Formula: C32H42N8O6S

Molecular Weight: 666.81

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3ccncc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

Standard InChI:  InChI=1S/C32H42N8O6S/c1-39(2)26-12-5-9-23-22(26)8-6-13-28(23)47(45,46)40-19-4-3-11-27(40)30(42)38-25(20-21-14-17-35-18-15-21)29(41)37-24(31(43)44)10-7-16-36-32(33)34/h5-6,8-9,12-15,17-18,24-25,27H,3-4,7,10-11,16,19-20H2,1-2H3,(H,37,41)(H,38,42)(H,43,44)(H4,33,34,36)/t24-,25-,27-/m0/s1

Standard InChI Key:  HNEBGACVLREUNV-KLJDGLGGSA-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: 666.81

Molecular Weight (Monoisotopic): 666.2948

AlogP: 1.40

#Rotatable Bonds: 14

Polar Surface Area: 210.91

Molecular Species: ZWITTERION

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.47

CX Basic pKa: 12.27

CX LogP: -0.53

CX LogD: -0.53

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.70

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