ID: ALA4592533

Max Phase: Preclinical

Molecular Formula: C72H107N19O17S2

Molecular Weight: 1574.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)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/C72H107N19O17S2/c1-3-41(2)58-68(105)87-52-40-110-109-39-51(86-60(97)44(24-14-30-77-72(75)76)79-56(93)37-78-59(96)48(36-57(94)95)83-66(103)53-25-15-31-89(53)70(107)49(84-65(52)102)35-43-20-8-5-9-21-43)64(101)82-47(34-42-18-6-4-7-19-42)62(99)80-45(22-10-12-28-73)61(98)85-50(38-92)63(100)81-46(23-11-13-29-74)69(106)91-33-17-27-55(91)71(108)90-32-16-26-54(90)67(104)88-58/h4-9,18-21,41,44-55,58,92H,3,10-17,22-40,73-74H2,1-2H3,(H,78,96)(H,79,93)(H,80,99)(H,81,100)(H,82,101)(H,83,103)(H,84,102)(H,85,98)(H,86,97)(H,87,105)(H,88,104)(H,94,95)(H4,75,76,77)/t41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1

Standard InChI Key:  ZGVCCKYCAYMZIK-XURRVKIUSA-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: 1574.90

Molecular Weight (Monoisotopic): 1573.7534

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