ID: ALA4644027

Max Phase: Preclinical

Molecular Formula: C33H43N7O6S

Molecular Weight: 665.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

Standard InChI:  InChI=1S/C33H43N7O6S/c1-39(2)27-15-6-13-24-23(27)12-7-17-29(24)47(45,46)40-21-9-16-28(40)31(42)37-25(19-18-22-10-4-3-5-11-22)30(41)38-26(32(43)44)14-8-20-36-33(34)35/h3-7,10-13,15,17,25-26,28H,8-9,14,16,18-21H2,1-2H3,(H,37,42)(H,38,41)(H,43,44)(H4,34,35,36)/t25-,26-,28+/m0/s1

Standard InChI Key:  KSPUMTJNNKKZAY-UNCTUWKVSA-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: 665.82

Molecular Weight (Monoisotopic): 665.2996

AlogP: 2.01

#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: 11.80

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

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