ID: ALA4464900

Max Phase: Preclinical

Molecular Formula: C72H96N14O18S2

Molecular Weight: 1509.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)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](Cc1ccccc1)C(=O)N2

Standard InChI:  InChI=1S/C72H96N14O18S2/c1-6-39(3)58-69(101)81-52-38-106-105-37-51(80-62(94)46(31-42-17-10-8-11-18-42)75-56(89)35-73-61(93)48(34-57(90)91)77-67(99)53-21-14-28-84(53)70(102)49(78-66(52)98)33-43-19-12-9-13-20-43)65(97)74-41(5)60(92)76-47(32-44-24-26-45(88)27-25-44)63(95)79-50(36-87)64(96)83-59(40(4)7-2)72(104)86-30-16-23-55(86)71(103)85-29-15-22-54(85)68(100)82-58/h8-13,17-20,24-27,39-41,46-55,58-59,87-88H,6-7,14-16,21-23,28-38H2,1-5H3,(H,73,93)(H,74,97)(H,75,89)(H,76,92)(H,77,99)(H,78,98)(H,79,95)(H,80,94)(H,81,101)(H,82,100)(H,83,96)(H,90,91)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1

Standard InChI Key:  JHNKACLONXTFOI-DUPHBKPXSA-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: 1509.77

Molecular Weight (Monoisotopic): 1508.6468

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