NA

ID: ALA4465306

Chembl Id: CHEMBL4465306

PubChem CID: 155531124

Max Phase: Preclinical

Molecular Formula: C70H96N18O22S2

Molecular Weight: 1605.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C[C@@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N3)cc1

Standard InChI:  InChI=1S/C70H96N18O22S2/c1-36-15-17-38(18-16-36)29-43-61(102)83-46(33-89)62(103)79-42(21-24-55(94)95)67(108)88-28-8-14-51(88)69(110)87-27-7-13-50(87)65(106)78-41(20-23-54(92)93)60(101)85-48-35-112-111-34-47(63(104)77-40(59(100)80-43)19-22-52(71)90)84-58(99)39(11-5-25-74-70(72)73)76-53(91)32-75-57(98)44(31-56(96)97)81-66(107)49-12-6-26-86(49)68(109)45(82-64(48)105)30-37-9-3-2-4-10-37/h2-4,9-10,15-18,39-51,89H,5-8,11-14,19-35H2,1H3,(H2,71,90)(H,75,98)(H,76,91)(H,77,104)(H,78,106)(H,79,103)(H,80,100)(H,81,107)(H,82,105)(H,83,102)(H,84,99)(H,85,101)(H,92,93)(H,94,95)(H,96,97)(H4,72,73,74)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  FVFSUZHBTIUSFU-YERRWYKUSA-N

Alternative Forms

1. Parent:

   

   ALA4465306

   ---

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

Calculated Properties

Molecular Weight: 1605.78

Molecular Weight (Monoisotopic): 1604.6388

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. Li CY, Yap K, Swedberg JE, Craik DJ, de Veer SJ..  (2020)  Binding Loop Substitutions in the Cyclic Peptide SFTI-1 Generate Potent and Selective Chymase Inhibitors.,  63  (2): [PMID:31855419] [10.1021/acs.jmedchem.9b01811]

Source

Source(1):

• Scientific Literature