ID: ALA4439523

Max Phase: Preclinical

Molecular Formula: C72H107N19O18S2

Molecular Weight: 1590.90

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](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)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C72H107N19O18S2/c1-3-40(2)58-68(106)87-52-39-111-110-38-51(86-60(98)44(19-11-29-77-72(75)76)79-56(94)36-78-59(97)48(35-57(95)96)83-66(104)53-20-12-30-89(53)70(108)49(84-65(52)103)34-41-15-5-4-6-16-41)64(102)82-47(33-42-23-25-43(93)26-24-42)62(100)80-45(17-7-9-27-73)61(99)85-50(37-92)63(101)81-46(18-8-10-28-74)69(107)91-32-14-22-55(91)71(109)90-31-13-21-54(90)67(105)88-58/h4-6,15-16,23-26,40,44-55,58,92-93H,3,7-14,17-22,27-39,73-74H2,1-2H3,(H,78,97)(H,79,94)(H,80,100)(H,81,101)(H,82,102)(H,83,104)(H,84,103)(H,85,99)(H,86,98)(H,87,106)(H,88,105)(H,95,96)(H4,75,76,77)/t40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1

Standard InChI Key:  NMQUIMIHINHOMQ-FROOAQRNSA-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: 1590.90

Molecular Weight (Monoisotopic): 1589.7483

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