ID: ALA4550948

Max Phase: Preclinical

Molecular Formula: C67H105N21O18S2

Molecular Weight: 1556.84

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]([C@@H](C)O)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/C67H105N21O18S2/c1-4-35(2)51-61(102)83-44-33-107-108-34-45(82-54(95)38(18-10-24-73-66(69)70)76-49(91)31-75-53(94)41(30-50(92)93)79-59(100)46-20-12-26-86(46)64(105)42(80-57(44)98)29-37-15-6-5-7-16-37)58(99)85-52(36(3)90)62(103)77-39(17-8-9-23-68)55(96)81-43(32-89)56(97)78-40(19-11-25-74-67(71)72)63(104)88-28-14-22-48(88)65(106)87-27-13-21-47(87)60(101)84-51/h5-7,15-16,35-36,38-48,51-52,89-90H,4,8-14,17-34,68H2,1-3H3,(H,75,94)(H,76,91)(H,77,103)(H,78,97)(H,79,100)(H,80,98)(H,81,96)(H,82,95)(H,83,102)(H,84,101)(H,85,99)(H,92,93)(H4,69,70,73)(H4,71,72,74)/t35-,36+,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1

Standard InChI Key:  TXNJDDLJOYIQCK-ZWKFSUMJSA-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: 1556.84

Molecular Weight (Monoisotopic): 1555.7388

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