ID: ALA4556893

Max Phase: Preclinical

Molecular Formula: C41H55N7O7

Molecular Weight: 757.93

Molecule Type: Unknown

Representations

Canonical SMILES:  NCCCC[C@@H]1NC(=O)/C=C/C(=O)N[C@H](C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O

Standard InChI:  InChI=1S/C41H55N7O7/c42-23-9-7-16-32-40(54)48-34(25-27-11-3-1-4-12-27)41(55)47-33(26-28-17-19-30(20-18-28)37(51)29-13-5-2-6-14-29)39(53)44-24-10-8-15-31(38(43)52)45-35(49)21-22-36(50)46-32/h2,5-6,13-14,17-22,27,31-34H,1,3-4,7-12,15-16,23-26,42H2,(H2,43,52)(H,44,53)(H,45,49)(H,46,50)(H,47,55)(H,48,54)/b22-21+/t31-,32-,33+,34-/m0/s1

Standard InChI Key:  BHZABWWULWHRIY-JAXGQCOVSA-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: 757.93

Molecular Weight (Monoisotopic): 757.4163

AlogP: 1.84

#Rotatable Bonds: 11

Polar Surface Area: 231.68

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.99

CX Basic pKa: 10.20

CX LogP: 2.02

CX LogD: -0.58

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: 0.50

References

1. Leroux F, Bosc D, Beghyn T, Hermant P, Warenghem S, Landry V, Pottiez V, Guillaume V, Charton J, Herledan A, Urata S, Liang W, Sheng L, Tang WJ, Deprez B, Deprez-Poulain R..  (2019)  Identification of ebselen as a potent inhibitor of insulin degrading enzyme by a drug repurposing screening.,  179  [PMID:31276900] [10.1016/j.ejmech.2019.06.057]

2. Franzini RM, Randolph C..  (2016)  Chemical Space of DNA-Encoded Libraries.,  59  (14): [PMID:26914744] [10.1021/acs.jmedchem.5b01874]

Source

Source(1):

• Scientific Literature