ID: ALA21133

Max Phase: Preclinical

Molecular Formula: C34H54N6O9S

Molecular Weight: 722.91

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)CCSC)C(=O)O

Standard InChI:  InChI=1S/C34H54N6O9S/c1-7-20(4)28(34(48)49)40-29(43)21(5)36-31(45)24(13-14-27(41)42)37-32(46)25(17-19(2)3)39-33(47)26(18-22-11-9-8-10-12-22)38-30(44)23(35)15-16-50-6/h8-12,19-21,23-26,28H,7,13-18,35H2,1-6H3,(H,36,45)(H,37,46)(H,38,44)(H,39,47)(H,40,43)(H,41,42)(H,48,49)/t20-,21-,23-,24-,25-,26-,28-/m1/s1

Standard InChI Key:  SMDCUZACHCXFMN-YTMCKLIJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 722.91

Molecular Weight (Monoisotopic): 722.3673

AlogP: 0.80

#Rotatable Bonds: 23

Polar Surface Area: 246.12

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.63

CX Basic pKa: 8.11

CX LogP: -1.34

CX LogD: -4.25

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 0.04

References

1. Wright PA, Rostom AA, Robinson CV, Schofield CJ..  (2000)  Mass spectrometry reveals elastase inhibitors from the reactive centre loop of alpha1-antitrypsin.,  10  (11): [PMID:10866385] [10.1016/s0960-894x(00)00194-3]

Source

Source(1):

• Scientific Literature