ID: ALA3273004

Max Phase: Preclinical

Molecular Formula: C23H37N5O10

Molecular Weight: 543.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](C)OC(=O)[C@H](C)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/C23H37N5O10/c1-8-36-21(33)14(4)37-22(34)15(5)38-23(35)27(7)26-19(31)17-10-9-11-28(17)20(32)13(3)25-18(30)12(2)24-16(6)29/h12-15,17H,8-11H2,1-7H3,(H,24,29)(H,25,30)(H,26,31)/t12-,13-,14-,15-,17-/m0/s1

Standard InChI Key:  GGVGVUVQYWOFAR-BWJWTDLKSA-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: 543.57

Molecular Weight (Monoisotopic): 543.2540

AlogP: -1.01

#Rotatable Bonds: 10

Polar Surface Area: 189.75

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.98

CX Basic pKa:

CX LogP: -1.37

CX LogD: -1.37

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.17

Np Likeness Score: -0.69

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