ID: ALA5276332

Max Phase: Preclinical

Molecular Formula: C70H121N25O14S2

Molecular Weight: 1601.03

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](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/C70H121N25O14S2/c1-5-39(3)53-65(107)91-50(63(105)88-47(55(74)97)35-41-19-8-7-9-20-41)38-111-110-37-49(90-60(102)46(25-16-32-83-70(79)80)86-58(100)45(24-15-31-82-69(77)78)84-56(98)42(73)21-14-30-81-68(75)76)62(104)87-43(22-10-12-28-71)57(99)85-44(23-11-13-29-72)59(101)89-48(36-96)61(103)93-54(40(4)6-2)67(109)95-34-18-27-52(95)66(108)94-33-17-26-51(94)64(106)92-53/h7-9,19-20,39-40,42-54,96H,5-6,10-18,21-38,71-73H2,1-4H3,(H2,74,97)(H,84,98)(H,85,99)(H,86,100)(H,87,104)(H,88,105)(H,89,101)(H,90,102)(H,91,107)(H,92,106)(H,93,103)(H4,75,76,81)(H4,77,78,82)(H4,79,80,83)/t39-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1

Standard InChI Key:  LFMRAUJMTICKFQ-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: 1601.03

Molecular Weight (Monoisotopic): 1599.8966

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