ID: ALA5275267

Max Phase: Preclinical

Molecular Formula: C70H118N24O14S2

Molecular Weight: 1584.00

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](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2

Standard InChI:  InChI=1S/C70H118N24O14S2/c1-5-39(3)53-65(106)90-50-38-110-109-37-49(89-59(100)46(25-16-32-81-70(77)78)84-56(97)44(23-14-30-79-68(73)74)83-57(98)45(24-15-31-80-69(75)76)85-60(101)47(87-63(50)104)35-41-19-8-7-9-20-41)62(103)86-42(21-10-12-28-71)55(96)82-43(22-11-13-29-72)58(99)88-48(36-95)61(102)92-54(40(4)6-2)67(108)94-34-18-27-52(94)66(107)93-33-17-26-51(93)64(105)91-53/h7-9,19-20,39-40,42-54,95H,5-6,10-18,21-38,71-72H2,1-4H3,(H,82,96)(H,83,98)(H,84,97)(H,85,101)(H,86,103)(H,87,104)(H,88,99)(H,89,100)(H,90,106)(H,91,105)(H,92,102)(H4,73,74,79)(H4,75,76,80)(H4,77,78,81)/t39-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  LOJOEDJUUHXMEZ-DDESEPRVSA-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: 1584.00

Molecular Weight (Monoisotopic): 1582.8701

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