ID: ALA4458058

Max Phase: Preclinical

Molecular Formula: C64H94N12O10S2

Molecular Weight: 1255.66

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1sc2cc1CC1=C(CCC1)c1cc(sc1C)C(=O)NNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN)NC(=O)[C@H](C(C)C)NC2=O

Standard InChI:  InChI=1S/C64H94N12O10S2/c1-34(2)28-47-57(79)71-49(30-40-18-12-11-13-19-40)64(86)76-27-17-24-50(76)59(81)72-53(36(5)6)62(84)67-46(23-16-26-66)56(78)70-48(29-35(3)4)58(80)74-75-61(83)52-33-44(39(10)88-52)43-21-14-20-41(43)31-42-32-51(87-38(42)9)60(82)73-54(37(7)8)63(85)68-45(22-15-25-65)55(77)69-47/h11-13,18-19,32-37,45-50,53-54H,14-17,20-31,65-66H2,1-10H3,(H,67,84)(H,68,85)(H,69,77)(H,70,78)(H,71,79)(H,72,81)(H,73,82)(H,74,80)(H,75,83)/t45-,46-,47+,48+,49-,50+,53+,54+/m1/s1

Standard InChI Key:  GVDZOFUPAUFKDT-CAKFRGIYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1255.66

Molecular Weight (Monoisotopic): 1254.6657

AlogP:

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HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Guan Q, Huang S, Jin Y, Campagne R, Alezra V, Wan Y..  (2019)  Recent Advances in the Exploration of Therapeutic Analogues of Gramicidin S, an Old but Still Potent Antimicrobial Peptide.,  62  (17): [PMID:30938996] [10.1021/acs.jmedchem.9b00156]

Source

Source(1):

• Scientific Literature