ID: ALA5277422

Max Phase: Preclinical

Molecular Formula: C66H101N17O18S2

Molecular Weight: 1484.77

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](CCCCN)NC(=O)[C@H]([C@H](C)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](C(=O)O)CC(=O)NC(=N)NCCC[C@@H](C(N)=O)C(=O)N2

Standard InChI:  InChI=1S/C66H101N17O18S2/c1-6-34(3)49-60(95)76-43-32-102-103-33-44(75-53(88)38(52(68)87)19-13-25-70-66(69)77-48(86)30-41(65(100)101)73-58(93)45-21-14-26-81(45)62(97)40(72-56(43)91)29-37-17-9-8-10-18-37)57(92)80-51(36(5)85)61(96)71-39(20-11-12-24-67)54(89)74-42(31-84)55(90)79-50(35(4)7-2)64(99)83-28-16-23-47(83)63(98)82-27-15-22-46(82)59(94)78-49/h8-10,17-18,34-36,38-47,49-51,84-85H,6-7,11-16,19-33,67H2,1-5H3,(H2,68,87)(H,71,96)(H,72,91)(H,73,93)(H,74,89)(H,75,88)(H,76,95)(H,78,94)(H,79,90)(H,80,92)(H,100,101)(H3,69,70,77,86)/t34-,35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-/m0/s1

Standard InChI Key:  GLNFEJZRJMWYCN-SAWFXZLWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1484.77

Molecular Weight (Monoisotopic): 1483.6952

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. Gitlin-Domagalska A, Dębowski D, Maciejewska A, Samsonov S, Maszota-Zieleniak M, Ptaszyńska N, Łęgowska A, Rolka K..  (2023)  Cyclic Peptidic Furin Inhibitors Developed by Combinatorial Chemistry.,  14  (4): [PMID:37077382] [10.1021/acsmedchemlett.3c00008]

Source

Source(1):

• Scientific Literature