ID: ALA5285236

Max Phase: Preclinical

Molecular Formula: C64H109N19O13S2

Molecular Weight: 1416.83

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](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O

Standard InChI:  InChI=1S/C64H109N19O13S2/c1-5-37(3)50-61(94)79-47(59(92)76-44(52(69)85)33-39-19-8-7-9-20-39)36-98-97-35-46(78-56(89)43(24-16-30-72-64(70)71)73-53(86)40(68)21-10-13-27-65)58(91)75-41(22-11-14-28-66)54(87)74-42(23-12-15-29-67)55(88)77-45(34-84)57(90)81-51(38(4)6-2)63(96)83-32-18-26-49(83)62(95)82-31-17-25-48(82)60(93)80-50/h7-9,19-20,37-38,40-51,84H,5-6,10-18,21-36,65-68H2,1-4H3,(H2,69,85)(H,73,86)(H,74,87)(H,75,91)(H,76,92)(H,77,88)(H,78,89)(H,79,94)(H,80,93)(H,81,90)(H4,70,71,72)/t37-,38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key:  DIRSNGZGXNHAOI-KHHFLRROSA-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: 1416.83

Molecular Weight (Monoisotopic): 1415.7894

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