ID: ALA4642811

Max Phase: Preclinical

Molecular Formula: C33H43N7O6S

Molecular Weight: 665.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)c1cccc2c(S(=O)(=O)N3CCCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)cccc12

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

Standard InChI Key:  MSARRUIHERJAHX-NSVAZKTRSA-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: 14

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: 3.66

CX Basic pKa: 11.78

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.08

Np Likeness Score: -0.64

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