ID: ALA4787709

Max Phase: Preclinical

Molecular Formula: C39H51N5O8

Molecular Weight: 717.86

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CCC[C@H](NC(=O)CN2CCOCC2)C(=O)N[C@H](CCc2ccc(OC)cc2)C(=O)N[C@H](Cc2ccc(C)cc2)C(=O)NO)cc1

Standard InChI:  InChI=1S/C39H51N5O8/c1-27-7-9-30(10-8-27)25-35(39(48)43-49)42-38(47)34(20-15-29-13-18-32(51-3)19-14-29)41-37(46)33(40-36(45)26-44-21-23-52-24-22-44)6-4-5-28-11-16-31(50-2)17-12-28/h7-14,16-19,33-35,49H,4-6,15,20-26H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48)/t33-,34+,35+/m0/s1

Standard InChI Key:  SGTSRUQZMSISFH-BMPTZRATSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 717.86

Molecular Weight (Monoisotopic): 717.3738

AlogP: 2.50

#Rotatable Bonds: 19

Polar Surface Area: 167.56

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.72

CX Basic pKa: 4.96

CX LogP: 3.53

CX LogD: 3.51

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.43

References

1. Baggio C,Velazquez JV,Fragai M,Nordgren TM,Pellecchia M.  (2020)  Therapeutic Targeting of MMP-12 for the Treatment of Chronic Obstructive Pulmonary Disease.,  63  (21): [PMID:33107733] [10.1021/acs.jmedchem.0c01285]

Source

Source(1):

• Scientific Literature