ID: ALA4637863

Max Phase: Preclinical

Molecular Formula: C30H45N7O6S

Molecular Weight: 631.80

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C30H45N7O6S/c1-30(2,3)25(27(39)34-21(28(40)41)13-10-17-33-29(31)32)35-26(38)23-14-6-7-18-37(23)44(42,43)24-16-9-11-19-20(24)12-8-15-22(19)36(4)5/h8-9,11-12,15-16,21,23,25H,6-7,10,13-14,17-18H2,1-5H3,(H,34,39)(H,35,38)(H,40,41)(H4,31,32,33)/t21-,23-,25+/m0/s1

Standard InChI Key:  YLJCMMMVLKQRIJ-UMXIMWEHSA-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: 631.80

Molecular Weight (Monoisotopic): 631.3152

AlogP: 1.81

#Rotatable Bonds: 12

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: 3.73

CX Basic pKa: 11.75

CX LogP: 0.30

CX LogD: 0.30

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.11

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