ID: ALA475920

Max Phase: Preclinical

Molecular Formula: C25H37N3O7

Molecular Weight: 491.59

Molecule Type: Small molecule

Representations

Synonyms (1): SNJ-1945
Synonyms from Alternative Forms(1):

Canonical SMILES:  COCCOCCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NC1CC1

Standard InChI:  InChI=1S/C25H37N3O7/c1-17(2)15-21(28-25(32)35-14-13-34-12-11-33-3)23(30)27-20(16-18-7-5-4-6-8-18)22(29)24(31)26-19-9-10-19/h4-8,17,19-21H,9-16H2,1-3H3,(H,26,31)(H,27,30)(H,28,32)/t20-,21-/m0/s1

Standard InChI Key:  PMEQLUMDXFJNRY-SFTDATJTSA-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: 491.59

Molecular Weight (Monoisotopic): 491.2632

AlogP: 1.37

#Rotatable Bonds: 16

Polar Surface Area: 132.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.24

CX Basic pKa:

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.48

References

1. Shirasaki Y, Takahashi H, Yamaguchi M, Inoue J..  (2008)  Molecular design to enhance the penetration into the retina via ocular instillation.,  18  (19): [PMID:18789863] [10.1016/j.bmcl.2008.08.089]

Source

Source(1):

• Scientific Literature