ID: ALA3273002

Max Phase: Preclinical

Molecular Formula: C25H35N5O8

Molecular Weight: 533.58

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)OCc1ccccc1

Standard InChI:  InChI=1S/C25H35N5O8/c1-15(26-18(4)31)21(32)27-16(2)23(34)30-13-9-12-20(30)22(33)28-29(5)25(36)38-17(3)24(35)37-14-19-10-7-6-8-11-19/h6-8,10-11,15-17,20H,9,12-14H2,1-5H3,(H,26,31)(H,27,32)(H,28,33)/t15-,16-,17-,20-/m0/s1

Standard InChI Key:  INBXPBMMTPYQMQ-BOSXTWCSSA-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: 533.58

Molecular Weight (Monoisotopic): 533.2486

AlogP: 0.24

#Rotatable Bonds: 9

Polar Surface Area: 163.45

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.10

CX Basic pKa:

CX LogP: -0.20

CX LogD: -0.20

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.70

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