ID: ALA3272702

Max Phase: Preclinical

Molecular Formula: C22H36N6O7

Molecular Weight: 496.57

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H36N6O7/c1-6-35-21(33)14(3)24-22(34)26(5)25-19(31)17-10-8-12-28(17)20(32)13(2)23-18(30)16-9-7-11-27(16)15(4)29/h13-14,16-17H,6-12H2,1-5H3,(H,23,30)(H,24,34)(H,25,31)/t13-,14-,16-,17-/m0/s1

Standard InChI Key:  KUBQFAGBEUDRSV-OTRWWLKZSA-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: 496.57

Molecular Weight (Monoisotopic): 496.2645

AlogP: -0.88

#Rotatable Bonds: 7

Polar Surface Area: 157.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.26

CX Basic pKa:

CX LogP: -2.02

CX LogD: -2.02

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.74

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