ID: ALA4458354

Max Phase: Preclinical

Molecular Formula: C26H20ClN5O2

Molecular Weight: 469.93

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n[nH]1

Standard InChI:  InChI=1S/C26H20ClN5O2/c27-20-9-5-17(6-10-20)16-34-21-11-7-18(8-12-21)24-13-25(31-30-24)26(33)32-29-15-19-14-28-23-4-2-1-3-22(19)23/h1-15,28H,16H2,(H,30,31)(H,32,33)/b29-15+

Standard InChI Key:  CSXUQZMURGRPLY-WKULSOCRSA-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: 469.93

Molecular Weight (Monoisotopic): 469.1306

AlogP: 5.55

#Rotatable Bonds: 7

Polar Surface Area: 95.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.26

CX Basic pKa: 1.76

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: -1.60

References

1. Stamogiannos A, Papakyriakou A, Mauvais FX, van Endert P, Stratikos E..  (2016)  Screening Identifies Thimerosal as a Selective Inhibitor of Endoplasmic Reticulum Aminopeptidase 1.,  7  (7): [PMID:27437077] [10.1021/acsmedchemlett.6b00084]

Source

Source(1):

• Scientific Literature