ID: ALA3734777

Max Phase: Preclinical

Molecular Formula: C51H73N13O16S2

Molecular Weight: 1188.35

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)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/C51H73N13O16S2/c1-25(2)18-33-43(72)61-36(21-40(68)69)46(75)63-38(50(79)80)24-82-81-23-31(52)49(78)64-17-5-7-39(64)48(77)56-26(3)41(70)58-34(19-27-8-12-29(66)13-9-27)45(74)62-37(22-65)47(76)57-32(6-4-16-55-51(53)54)42(71)60-35(44(73)59-33)20-28-10-14-30(67)15-11-28/h8-15,25-26,31-39,65-67H,4-7,16-24,52H2,1-3H3,(H,56,77)(H,57,76)(H,58,70)(H,59,73)(H,60,71)(H,61,72)(H,62,74)(H,63,75)(H,68,69)(H,79,80)(H4,53,54,55)/t26-,31-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

Standard InChI Key:  RTBBZNOSANWPBI-ZPJKPQIISA-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: 1188.35

Molecular Weight (Monoisotopic): 1187.4740

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