ID: ALA5275585

Max Phase: Preclinical

Molecular Formula: C64H106N20O13S2

Molecular Weight: 1427.81

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)N2

Standard InChI:  InChI=1S/C64H106N20O13S2/c1-5-36(3)49-60(95)80-46-35-99-98-34-45(79-54(89)42(23-15-29-72-64(69)70)74-52(87)41(22-14-28-71-63(67)68)75-55(90)43(77-58(46)93)32-38-18-8-7-9-19-38)57(92)76-39(20-10-12-26-65)51(86)73-40(21-11-13-27-66)53(88)78-44(33-85)56(91)82-50(37(4)6-2)62(97)84-31-17-25-48(84)61(96)83-30-16-24-47(83)59(94)81-49/h7-9,18-19,36-37,39-50,85H,5-6,10-17,20-35,65-66H2,1-4H3,(H,73,86)(H,74,87)(H,75,90)(H,76,92)(H,77,93)(H,78,88)(H,79,89)(H,80,95)(H,81,94)(H,82,91)(H4,67,68,71)(H4,69,70,72)/t36-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  UGKZRDDQABCXBP-QYICPPGGSA-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: 1427.81

Molecular Weight (Monoisotopic): 1426.7690

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