ID: ALA2179952

Max Phase: Preclinical

Molecular Formula: C27H28N4O4

Molecular Weight: 472.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=CC(=O)N(Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C27H28N4O4/c28-29-17-26(33)31(18-22-12-6-2-7-13-22)19-25(32)24(16-21-10-4-1-5-11-21)30-27(34)35-20-23-14-8-3-9-15-23/h1-15,17,24-25,32H,16,18-20H2,(H,30,34)/t24-,25+/m0/s1

Standard InChI Key:  YELDMMOUQWGLJX-LOSJGSFVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 472.55

Molecular Weight (Monoisotopic): 472.2111

AlogP: 3.21

#Rotatable Bonds: 11

Polar Surface Area: 115.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.87

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.18

References

1. Viswanathan K, Hoover DJ, Hwang J, Wisniewski ML, Ikonne US, Bahr BA, Wright DL..  (2012)  Nonpeptidic lysosomal modulators derived from z-phe-ala-diazomethylketone for treating protein accumulation diseases.,  3  (11): [PMID:24900408] [10.1021/ml300197h]

Source

Source(1):

• Scientific Literature