ID: ALA3273006

Max Phase: Preclinical

Molecular Formula: C29H42N6O9

Molecular Weight: 618.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)[C@H](Cc1ccccc1)NC(=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/C29H42N6O9/c1-7-43-28(41)22(16-21-12-9-8-10-13-21)32-25(38)19(4)44-29(42)34(6)33-26(39)23-14-11-15-35(23)27(40)18(3)31-24(37)17(2)30-20(5)36/h8-10,12-13,17-19,22-23H,7,11,14-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)/t17-,18-,19-,22-,23-/m0/s1

Standard InChI Key:  GAKMNKCYWRCBLV-PTRTWWQBSA-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: 618.69

Molecular Weight (Monoisotopic): 618.3013

AlogP: -0.21

#Rotatable Bonds: 12

Polar Surface Area: 192.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.99

CX Basic pKa:

CX LogP: -0.44

CX LogD: -0.45

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -0.63

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