ID: ALA3273013

Max Phase: Preclinical

Molecular Formula: C18H31N7O7

Molecular Weight: 457.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)NN

Standard InChI:  InChI=1S/C18H31N7O7/c1-9(20-12(4)26)14(27)21-10(2)17(30)25-8-6-7-13(25)16(29)23-24(5)18(31)32-11(3)15(28)22-19/h9-11,13H,6-8,19H2,1-5H3,(H,20,26)(H,21,27)(H,22,28)(H,23,29)/t9-,10-,11-,13-/m0/s1

Standard InChI Key:  YIKIXFMFPGXHPI-ZPFDUUQYSA-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: 457.49

Molecular Weight (Monoisotopic): 457.2285

AlogP: -2.52

#Rotatable Bonds: 7

Polar Surface Area: 192.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.17

CX Basic pKa: 2.91

CX LogP: -3.17

CX LogD: -3.17

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.16

Np Likeness Score: -0.87

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