ID: ALA4579797

Max Phase: Preclinical

Molecular Formula: C79H121N25O19S2

Molecular Weight: 1789.13

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C(CCCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C79H121N25O19S2/c1-3-43(2)62-73(120)100-56-42-125-124-41-55(99-64(111)47(20-11-31-88-78(83)84)91-60(107)39-90-63(110)52(38-61(108)109)96-71(118)57-22-13-33-102(57)75(122)53(97-70(56)117)37-44-16-5-4-6-17-44)69(116)95-51(36-45-25-27-46(106)28-26-45)67(114)92-48(18-7-9-29-80)66(113)98-54(40-105)68(115)93-49(21-12-32-89-79(85)86)65(112)94-50(19-8-10-30-87-77(81)82)74(121)104-35-15-24-59(104)76(123)103-34-14-23-58(103)72(119)101-62/h4-6,16-17,25-28,43,47-59,62,105-106H,3,7-15,18-24,29-42,80H2,1-2H3,(H,90,110)(H,91,107)(H,92,114)(H,93,115)(H,94,112)(H,95,116)(H,96,118)(H,97,117)(H,98,113)(H,99,111)(H,100,120)(H,101,119)(H,108,109)(H4,81,82,87)(H4,83,84,88)(H4,85,86,89)/t43-,47-,48-,49-,50?,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1

Standard InChI Key:  XGRBVNWKRJSSOC-XOMNYYFLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1789.13

Molecular Weight (Monoisotopic): 1787.8712

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. Swedberg JE, Wu G, Mahatmanto T, Durek T, Caradoc-Davies TT, Whisstock JC, Law RHP, Craik DJ..  (2019)  Highly Potent and Selective Plasmin Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold Attenuate Fibrinolysis in Plasma.,  62  (2): [PMID:30520638] [10.1021/acs.jmedchem.8b01139]

Source

Source(1):

• Scientific Literature