ID: ALA3735080

Max Phase: Preclinical

Molecular Formula: C54H77N13O16S2

Molecular Weight: 1228.42

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C54H77N13O16S2/c1-27(2)19-35-45(74)63-39(23-43(71)72)49(78)65-41(53(82)83)26-85-84-25-34(55)52(81)67-16-4-5-42(67)51(80)58-28(3)44(73)59-36(20-29-6-10-32(69)11-7-29)48(77)64-40(24-68)50(79)62-38(22-31-14-17-66(18-15-31)54(56)57)47(76)61-37(46(75)60-35)21-30-8-12-33(70)13-9-30/h6-13,27-28,31,34-42,68-70H,4-5,14-26,55H2,1-3H3,(H3,56,57)(H,58,80)(H,59,73)(H,60,75)(H,61,76)(H,62,79)(H,63,74)(H,64,77)(H,65,78)(H,71,72)(H,82,83)/t28-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  WRGPIGGAVZQKSB-ZSEJDYQNSA-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: 1228.42

Molecular Weight (Monoisotopic): 1227.5053

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. Xu P, Xu M, Jiang L, Yang Q, Luo Z, Dauter Z, Huang M, Andreasen PA..  (2015)  Design of Specific Serine Protease Inhibitors Based on a Versatile Peptide Scaffold: Conversion of a Urokinase Inhibitor to a Plasma Kallikrein Inhibitor.,  58  (22): [PMID:26536069] [10.1021/acs.jmedchem.5b01128]

Source

Source(1):

• Scientific Literature