NA

ID: ALA4556207

Chembl Id: CHEMBL4556207

PubChem CID: 155557259

Max Phase: Preclinical

Molecular Formula: C69H93N19O24S2

Molecular Weight: 1636.75

Molecule Type: Unknown

Names and Identifiers

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](CCC(N)=O)C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N2

Standard InChI:  InChI=1S/C69H93N19O24S2/c70-51(90)21-18-39-58(100)79-42(28-36-14-16-37(17-15-36)88(111)112)60(102)82-45(32-89)61(103)78-41(20-23-54(94)95)66(108)87-27-7-13-50(87)68(110)86-26-6-12-49(86)64(106)77-40(19-22-53(92)93)59(101)84-47-34-114-113-33-46(62(104)76-39)83-57(99)38(10-4-24-73-69(71)72)75-52(91)31-74-56(98)43(30-55(96)97)80-65(107)48-11-5-25-85(48)67(109)44(81-63(47)105)29-35-8-2-1-3-9-35/h1-3,8-9,14-17,38-50,89H,4-7,10-13,18-34H2,(H2,70,90)(H,74,98)(H,75,91)(H,76,104)(H,77,106)(H,78,103)(H,79,100)(H,80,107)(H,81,105)(H,82,102)(H,83,99)(H,84,101)(H,92,93)(H,94,95)(H,96,97)(H4,71,72,73)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  MBGPBHRYFCMIPN-XIQIEEFNSA-N

Alternative Forms

1. Parent:

   

   ALA4556207

   ---

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: 1636.75

Molecular Weight (Monoisotopic): 1635.6082

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