ID: ALA3273011

Max Phase: Preclinical

Molecular Formula: C24H34N6O7

Molecular Weight: 518.57

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)Nc1ccccc1

Standard InChI:  InChI=1S/C24H34N6O7/c1-14(25-17(4)31)20(32)26-15(2)23(35)30-13-9-12-19(30)22(34)28-29(5)24(36)37-16(3)21(33)27-18-10-7-6-8-11-18/h6-8,10-11,14-16,19H,9,12-13H2,1-5H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t14-,15-,16-,19-/m0/s1

Standard InChI Key:  FKSFHRUGVPSHFV-FPXQBCRKSA-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: 518.57

Molecular Weight (Monoisotopic): 518.2489

AlogP: 0.13

#Rotatable Bonds: 8

Polar Surface Area: 166.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.16

CX Basic pKa:

CX LogP: -0.63

CX LogD: -0.63

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.01

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