ID: ALA3272997

Max Phase: Preclinical

Molecular Formula: C23H35N3O9

Molecular Weight: 497.55

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C23H35N3O9/c1-6-33-21(30)14(3)34-22(31)15(4)35-23(32)18-10-8-12-26(18)20(29)13(2)24-19(28)17-9-7-11-25(17)16(5)27/h13-15,17-18H,6-12H2,1-5H3,(H,24,28)/t13-,14-,15-,17-,18-/m0/s1

Standard InChI Key:  UEODFWPMNPZKTE-OIDVLUPKSA-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: 497.55

Molecular Weight (Monoisotopic): 497.2373

AlogP: -0.08

#Rotatable Bonds: 9

Polar Surface Area: 148.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -0.68

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