ID: ALA4585149

Max Phase: Preclinical

Molecular Formula: C72H108N22O18S2

Molecular Weight: 1633.93

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C72H108N22O18S2/c73-26-6-4-15-44-60(102)89-50(37-95)63(105)85-46(16-5-7-27-74)68(110)94-32-12-21-55(94)70(112)93-31-11-20-54(93)66(108)84-45(18-9-29-80-72(77)78)61(103)91-52-39-114-113-38-51(64(106)86-47(62(104)83-44)33-41-22-24-42(96)25-23-41)90-59(101)43(17-8-28-79-71(75)76)82-56(97)36-81-58(100)48(35-57(98)99)87-67(109)53-19-10-30-92(53)69(111)49(88-65(52)107)34-40-13-2-1-3-14-40/h1-3,13-14,22-25,43-55,95-96H,4-12,15-21,26-39,73-74H2,(H,81,100)(H,82,97)(H,83,104)(H,84,108)(H,85,105)(H,86,106)(H,87,109)(H,88,107)(H,89,102)(H,90,101)(H,91,103)(H,98,99)(H4,75,76,79)(H4,77,78,80)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  OXVNYJZNIFYHIL-YDGUPJBKSA-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: 1633.93

Molecular Weight (Monoisotopic): 1632.7653

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