ID: ALA3273005

Max Phase: Preclinical

Molecular Formula: C25H39N5O10

Molecular Weight: 569.61

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]1CCCN1C(C)=O

Standard InChI:  InChI=1S/C25H39N5O10/c1-7-38-23(35)15(3)39-24(36)16(4)40-25(37)28(6)27-21(33)19-11-9-13-30(19)22(34)14(2)26-20(32)18-10-8-12-29(18)17(5)31/h14-16,18-19H,7-13H2,1-6H3,(H,26,32)(H,27,33)/t14-,15-,16-,18-,19-/m0/s1

Standard InChI Key:  DZKASTHPSXACNR-QAGGRKNESA-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: 569.61

Molecular Weight (Monoisotopic): 569.2697

AlogP: -0.52

#Rotatable Bonds: 9

Polar Surface Area: 180.96

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.88

CX Basic pKa:

CX LogP: -1.10

CX LogD: -1.10

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -0.65

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