ID: ALA4643473

Max Phase: Preclinical

Molecular Formula: C30H43N7O6S

Molecular Weight: 629.78

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C30H43N7O6S/c1-35(2)23-15-7-11-21-20(23)10-8-16-26(21)44(42,43)37-19-6-4-14-25(37)28(39)36-18-5-3-13-24(36)27(38)34-22(29(40)41)12-9-17-33-30(31)32/h7-8,10-11,15-16,22,24-25H,3-6,9,12-14,17-19H2,1-2H3,(H,34,38)(H,40,41)(H4,31,32,33)/t22-,24-,25-/m0/s1

Standard InChI Key:  MNMHALJVOBBULI-HVCNVCAESA-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: 629.78

Molecular Weight (Monoisotopic): 629.2996

AlogP: 1.66

#Rotatable Bonds: 11

Polar Surface Area: 189.23

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.66

CX Basic pKa: 12.01

CX LogP: -0.25

CX LogD: -0.25

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.79

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