ID: ALA3735263

Max Phase: Preclinical

Molecular Formula: C58H85N17O11S2

Molecular Weight: 1260.56

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](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C58H85N17O11S2/c1-31(2)24-41-51(80)72-44(27-36-28-65-39-15-9-8-14-37(36)39)53(82)73-45(56(85)86)30-88-87-29-38(59)55(84)75-21-11-17-46(75)54(83)67-33(4)47(76)68-40(16-10-20-64-57(60)61)49(78)70-43(25-34-12-6-5-7-13-34)52(81)71-42(50(79)66-32(3)48(77)69-41)26-35-18-22-74(23-19-35)58(62)63/h5-9,12-15,28,31-33,35,38,40-46,65H,10-11,16-27,29-30,59H2,1-4H3,(H3,62,63)(H,66,79)(H,67,83)(H,68,76)(H,69,77)(H,70,78)(H,71,81)(H,72,80)(H,73,82)(H,85,86)(H4,60,61,64)/t32-,33-,38-,40-,41-,42-,43-,44-,45-,46-/m0/s1

Standard InChI Key:  OHKHDWZCCRSLRV-GAHVENFSSA-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: 1260.56

Molecular Weight (Monoisotopic): 1259.6056

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