ID: ALA3273003

Max Phase: Preclinical

Molecular Formula: C26H37N5O8

Molecular Weight: 547.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](Cc1ccccc1)OC(=O)N(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O

Standard InChI:  InChI=1S/C26H37N5O8/c1-6-38-25(36)21(15-19-11-8-7-9-12-19)39-26(37)30(5)29-23(34)20-13-10-14-31(20)24(35)17(3)28-22(33)16(2)27-18(4)32/h7-9,11-12,16-17,20-21H,6,10,13-15H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)/t16-,17-,20-,21-/m0/s1

Standard InChI Key:  FMKZDAFZKVAYJV-USNOLKROSA-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: 547.61

Molecular Weight (Monoisotopic): 547.2642

AlogP: 0.28

#Rotatable Bonds: 10

Polar Surface Area: 163.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.24

CX Basic pKa:

CX LogP: 0.09

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.48

References

1. Dorn CP, Zimmerman M, Yang SS, Yurewicz EC, Ashe BM, Frankshun R, Jones H..  (1977)  Proteinase inhibitors. I. Inhibitors of elastase.,  20  (11): [PMID:915907] [10.1021/jm00221a020]

Source

Source(1):

• Scientific Literature