ID: ALA4472737

Max Phase: Preclinical

Molecular Formula: C73H102N18O22S2

Molecular Weight: 1647.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)c1ccc(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/C73H102N18O22S2/c1-73(2,3)40-19-17-39(18-20-40)31-45-63(105)86-48(35-92)64(106)82-44(23-26-57(97)98)69(111)91-30-10-16-53(91)71(113)90-29-9-15-52(90)67(109)81-43(22-25-56(95)96)62(104)88-50-37-115-114-36-49(65(107)80-42(61(103)83-45)21-24-54(74)93)87-60(102)41(13-7-27-77-72(75)76)79-55(94)34-78-59(101)46(33-58(99)100)84-68(110)51-14-8-28-89(51)70(112)47(85-66(50)108)32-38-11-5-4-6-12-38/h4-6,11-12,17-20,41-53,92H,7-10,13-16,21-37H2,1-3H3,(H2,74,93)(H,78,101)(H,79,94)(H,80,107)(H,81,109)(H,82,106)(H,83,103)(H,84,110)(H,85,108)(H,86,105)(H,87,102)(H,88,104)(H,95,96)(H,97,98)(H,99,100)(H4,75,76,77)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key:  UXWDURIRVBWEEN-JUNIVEESSA-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: 1647.86

Molecular Weight (Monoisotopic): 1646.6857

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