ID: ALA4580142

Max Phase: Preclinical

Molecular Formula: C74H111N21O19S2

Molecular Weight: 1662.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=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)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)CN2

Standard InChI:  InChI=1S/C74H111N21O19S2/c1-3-40(2)59-69(111)91-53-39-116-115-38-52(82-36-43(16-9-27-80-73(76)77)83-61(103)48(34-57(98)99)87-63(105)49(35-58(100)101)88-67(109)54-19-11-29-93(54)71(113)50(89-66(53)108)33-41-14-5-4-6-15-41)65(107)86-47(32-42-22-24-44(97)25-23-42)62(104)84-45(17-7-8-26-75)60(102)90-51(37-96)64(106)85-46(18-10-28-81-74(78)79)70(112)95-31-13-21-56(95)72(114)94-30-12-20-55(94)68(110)92-59/h4-6,14-15,22-25,40,43,45-56,59,82,96-97H,3,7-13,16-21,26-39,75H2,1-2H3,(H,83,103)(H,84,104)(H,85,106)(H,86,107)(H,87,105)(H,88,109)(H,89,108)(H,90,102)(H,91,111)(H,92,110)(H,98,99)(H,100,101)(H4,76,77,80)(H4,78,79,81)/t40-,43-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1

Standard InChI Key:  HOZSSPDMEGMADZ-AQCGYGJGSA-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: 1662.96

Molecular Weight (Monoisotopic): 1661.7807

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