ID: ALA3735513

Max Phase: Preclinical

Molecular Formula: C56H84N16O11S2

Molecular Weight: 1221.52

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC2CCN(C(=N)N)CC2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C56H84N16O11S2/c1-31(2)25-39-49(77)69-42(27-35-15-9-6-10-16-35)51(79)70-43(54(82)83)30-85-84-29-37(57)53(81)72-22-12-18-44(72)52(80)64-33(4)45(73)65-38(17-11-21-62-55(58)59)47(75)67-41(26-34-13-7-5-8-14-34)50(78)68-40(48(76)63-32(3)46(74)66-39)28-36-19-23-71(24-20-36)56(60)61/h5-10,13-16,31-33,36-44H,11-12,17-30,57H2,1-4H3,(H3,60,61)(H,63,76)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,78)(H,69,77)(H,70,79)(H,82,83)(H4,58,59,62)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  DAZKRYLEGWSBDU-RSOQHMFVSA-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: 1221.52

Molecular Weight (Monoisotopic): 1220.5947

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