ID: ALA3272701

Max Phase: Preclinical

Molecular Formula: C20H34N6O7

Molecular Weight: 470.53

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](C)NC(C)=O

Standard InChI:  InChI=1S/C20H34N6O7/c1-7-33-19(31)13(4)23-20(32)25(6)24-17(29)15-9-8-10-26(15)18(30)12(3)22-16(28)11(2)21-14(5)27/h11-13,15H,7-10H2,1-6H3,(H,21,27)(H,22,28)(H,23,32)(H,24,29)/t11-,12-,13-,15-/m0/s1

Standard InChI Key:  KJBWVNPWIVWGCG-ABHRYQDASA-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: 470.53

Molecular Weight (Monoisotopic): 470.2489

AlogP: -1.37

#Rotatable Bonds: 8

Polar Surface Area: 166.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa:

CX LogP: -2.29

CX LogD: -2.29

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -0.79

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