ID: ALA505870

Max Phase: Preclinical

Molecular Formula: C70H102N18O21S2

Molecular Weight: 1595.83

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)O)NC1=O

Standard InChI:  InChI=1S/C70H102N18O21S2/c1-6-36(3)54-64(101)81-47(60(97)77-44(30-39-15-9-8-10-16-39)66(103)85-26-12-18-49(85)62(99)78-45(69(106)107)31-53(92)93)34-110-111-35-48(80-57(94)42(75-52(91)32-71)17-11-25-74-70(72)73)61(98)84-56(38(5)90)65(102)76-43(29-40-21-23-41(24-22-40)88(108)109)58(95)79-46(33-89)59(96)83-55(37(4)7-2)68(105)87-28-14-20-51(87)67(104)86-27-13-19-50(86)63(100)82-54/h8-10,15-16,21-24,36-38,42-51,54-56,89-90H,6-7,11-14,17-20,25-35,71H2,1-5H3,(H,75,91)(H,76,102)(H,77,97)(H,78,99)(H,79,95)(H,80,94)(H,81,101)(H,82,100)(H,83,96)(H,84,98)(H,92,93)(H,106,107)(H4,72,73,74)/t36-,37-,38+,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,54-,55-,56-/m0/s1

Standard InChI Key:  ZIVSTZWYFDZXGZ-XNFZKIEOSA-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: 1595.83

Molecular Weight (Monoisotopic): 1594.6908

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Łegowska A, Debowski D, Lesner A, Wysocka M, Rolka K..  (2009)  Introduction of non-natural amino acid residues into the substrate-specific P1 position of trypsin inhibitor SFTI-1 yields potent chymotrypsin and cathepsin G inhibitors.,  17  (9): [PMID:19362846] [10.1016/j.bmc.2009.03.045]

Source

Source(1):

• Scientific Literature