ID: ALA5280848

Max Phase: Preclinical

Molecular Formula: C64H109N21O13S2

Molecular Weight: 1444.84

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

Standard InChI:  InChI=1S/C64H109N21O13S2/c1-5-36(3)49-60(96)81-46(58(94)78-43(51(68)87)32-38-18-8-7-9-19-38)35-100-99-34-45(80-55(91)42(23-15-29-74-64(71)72)75-52(88)39(67)20-14-28-73-63(69)70)57(93)77-40(21-10-12-26-65)53(89)76-41(22-11-13-27-66)54(90)79-44(33-86)56(92)83-50(37(4)6-2)62(98)85-31-17-25-48(85)61(97)84-30-16-24-47(84)59(95)82-49/h7-9,18-19,36-37,39-50,86H,5-6,10-17,20-35,65-67H2,1-4H3,(H2,68,87)(H,75,88)(H,76,89)(H,77,93)(H,78,94)(H,79,90)(H,80,91)(H,81,96)(H,82,95)(H,83,92)(H4,69,70,73)(H4,71,72,74)/t36-,37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  DTMXHFVUEHZWDL-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: 1444.84

Molecular Weight (Monoisotopic): 1443.7955

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