(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[(2-acetamidoacetyl)amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-hexanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-6-amino-hexanoyl]amino]-6-amino-N-[(1S,2S)-1-carbamoyl-2-methyl-butyl]hexanamide

ID: ALA5274621

Chembl Id: CHEMBL5274621

Max Phase: Preclinical

Molecular Formula: C82H157N21O15

Molecular Weight: 1677.29

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(C)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(N)=O

Standard InChI:  InChI=1S/C82H157N21O15/c1-16-48(8)63(70(89)106)98-74(110)59(38-26-32-44-86)91-71(107)56(35-23-29-41-83)95-78(114)66(51(11)19-4)102-81(117)68(53(13)21-6)100-76(112)61(40-28-34-46-88)93-73(109)58(37-25-31-43-85)96-79(115)67(52(12)20-5)103-82(118)69(54(14)22-7)99-75(111)60(39-27-33-45-87)92-72(108)57(36-24-30-42-84)94-77(113)65(50(10)18-3)101-80(116)64(49(9)17-2)97-62(105)47-90-55(15)104/h48-54,56-61,63-69H,16-47,83-88H2,1-15H3,(H2,89,106)(H,90,104)(H,91,107)(H,92,108)(H,93,109)(H,94,113)(H,95,114)(H,96,115)(H,97,105)(H,98,110)(H,99,111)(H,100,112)(H,101,116)(H,102,117)(H,103,118)/t48-,49-,50-,51-,52-,53-,54-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67-,68-,69-/m0/s1

Standard InChI Key:  RIXHJARSJBEPII-DBFQZHOESA-N

Alternative Forms

1. Parent:

   

   ALA5274621

   ---

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

Calculated Properties

Molecular Weight: 1677.29

Molecular Weight (Monoisotopic): 1676.2168

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. Cao R, Li L, Xu Z, Li J, Wu D, Wang Y, Zhu H..  (2023)  The lipidation and glycosylation enabling bioactivity enhancement and structural change of antibacterial peptide G3.,  90  [PMID:37182609] [10.1016/j.bmcl.2023.129322]

Source

Source(1):

• Scientific Literature