ID: ALA5271690

Max Phase: Preclinical

Molecular Formula: C70H118N22O14S2

Molecular Weight: 1555.99

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]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C70H118N22O14S2/c1-5-40(3)54-66(104)88-51-39-108-107-38-50(87-60(98)47(26-17-33-79-70(76)77)82-58(96)46(25-16-32-78-69(74)75)81-56(94)43(22-10-13-29-71)83-61(99)48(85-64(51)102)36-42-20-8-7-9-21-42)63(101)84-44(23-11-14-30-72)57(95)80-45(24-12-15-31-73)59(97)86-49(37-93)62(100)90-55(41(4)6-2)68(106)92-35-19-28-53(92)67(105)91-34-18-27-52(91)65(103)89-54/h7-9,20-21,40-41,43-55,93H,5-6,10-19,22-39,71-73H2,1-4H3,(H,80,95)(H,81,94)(H,82,96)(H,83,99)(H,84,101)(H,85,102)(H,86,97)(H,87,98)(H,88,104)(H,89,103)(H,90,100)(H4,74,75,78)(H4,76,77,79)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  VSJBDIOKOYURKO-UIJUJCQMSA-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: 1555.99

Molecular Weight (Monoisotopic): 1554.8639

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