ID: ALA3272703

Max Phase: Preclinical

Molecular Formula: C21H34N4O8

Molecular Weight: 470.52

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C21H34N4O8/c1-7-32-21(31)14(5)33-20(30)13(4)24-18(28)16-9-8-10-25(16)19(29)12(3)23-17(27)11(2)22-15(6)26/h11-14,16H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/t11-,12-,13-,14-,16-/m0/s1

Standard InChI Key:  WLKVSLNSYRHABX-YGJAXBLXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 470.52

Molecular Weight (Monoisotopic): 470.2377

AlogP: -0.99

#Rotatable Bonds: 10

Polar Surface Area: 160.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: -1.40

CX LogD: -1.40

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.77

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