ID: ALA4561218

Max Phase: Preclinical

Molecular Formula: C71H102N18O19S2

Molecular Weight: 1575.84

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](CCC(N)=O)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/C71H102N18O19S2/c1-5-37(3)56-67(105)84-49-36-110-109-35-48(83-59(97)42(16-10-26-75-71(73)74)77-54(93)33-76-58(96)45(32-55(94)95)80-65(103)50-17-11-27-87(50)68(106)46(81-64(49)102)31-39-14-8-7-9-15-39)63(101)78-43(24-25-53(72)92)60(98)79-44(30-40-20-22-41(91)23-21-40)61(99)82-47(34-90)62(100)86-57(38(4)6-2)70(108)89-29-13-19-52(89)69(107)88-28-12-18-51(88)66(104)85-56/h7-9,14-15,20-23,37-38,42-52,56-57,90-91H,5-6,10-13,16-19,24-36H2,1-4H3,(H2,72,92)(H,76,96)(H,77,93)(H,78,101)(H,79,98)(H,80,103)(H,81,102)(H,82,99)(H,83,97)(H,84,105)(H,85,104)(H,86,100)(H,94,95)(H4,73,74,75)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

Standard InChI Key:  QVNAGGGVYLRXHP-RKCRLKBVSA-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: 1575.84

Molecular Weight (Monoisotopic): 1574.7010

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