ID: ALA4563203

Max Phase: Preclinical

Molecular Formula: C72H108N20O18S2

Molecular Weight: 1605.91

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](CCCCN)C(=O)N2

Standard InChI:  InChI=1S/C72H108N20O18S2/c73-27-7-4-16-45-61(100)87-51(38-93)64(103)83-47(18-6-9-29-75)69(108)92-33-13-22-56(92)71(110)91-32-12-21-55(91)67(106)82-46(17-5-8-28-74)62(101)89-53-40-112-111-39-52(65(104)84-48(63(102)81-45)34-42-23-25-43(94)26-24-42)88-60(99)44(19-10-30-78-72(76)77)80-57(95)37-79-59(98)49(36-58(96)97)85-68(107)54-20-11-31-90(54)70(109)50(86-66(53)105)35-41-14-2-1-3-15-41/h1-3,14-15,23-26,44-56,93-94H,4-13,16-22,27-40,73-75H2,(H,79,98)(H,80,95)(H,81,102)(H,82,106)(H,83,103)(H,84,104)(H,85,107)(H,86,105)(H,87,100)(H,88,99)(H,89,101)(H,96,97)(H4,76,77,78)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  LYXHXGYOULPEHQ-HBKJHRGCSA-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: 1605.91

Molecular Weight (Monoisotopic): 1604.7592

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