ID: ALA3735217

Max Phase: Preclinical

Molecular Formula: C59H91N17O11S2

Molecular Weight: 1278.62

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](CCCCN)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/C59H91N17O11S2/c1-34(2)28-42-52(81)73-45(30-37-16-8-5-9-17-37)54(83)74-46(57(86)87)33-89-88-32-39(61)56(85)76-25-13-20-47(76)55(84)69-40(18-10-11-23-60)49(78)68-41(19-12-24-66-58(62)63)50(79)71-44(29-36-14-6-4-7-15-36)53(82)72-43(51(80)67-35(3)48(77)70-42)31-38-21-26-75(27-22-38)59(64)65/h4-9,14-17,34-35,38-47H,10-13,18-33,60-61H2,1-3H3,(H3,64,65)(H,67,80)(H,68,78)(H,69,84)(H,70,77)(H,71,79)(H,72,82)(H,73,81)(H,74,83)(H,86,87)(H4,62,63,66)/t35-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  LECDADCSAFKFQE-LEXUIDAJSA-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: 1278.62

Molecular Weight (Monoisotopic): 1277.6525

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