ID: ALA4086117

Max Phase: Preclinical

Molecular Formula: C82H114N18O17

Molecular Weight: 1623.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C82H114N18O17/c1-44(2)33-60(93-72(107)54(84)35-48-21-11-9-12-22-48)73(108)89-42-67(103)90-58(30-31-68(104)105)75(110)94-61(34-45(3)4)76(111)95-62(37-50-40-87-55-27-17-15-25-52(50)55)78(113)96-64(39-66(85)102)79(114)99-70(47(7)8)82(117)97-63(38-51-41-88-56-28-18-16-26-53(51)56)77(112)91-57(29-19-20-32-83)74(109)98-65(43-101)80(115)100-69(46(5)6)81(116)92-59(71(86)106)36-49-23-13-10-14-24-49/h9-18,21-28,40-41,44-47,54,57-65,69-70,87-88,101H,19-20,29-39,42-43,83-84H2,1-8H3,(H2,85,102)(H2,86,106)(H,89,108)(H,90,103)(H,91,112)(H,92,116)(H,93,107)(H,94,110)(H,95,111)(H,96,113)(H,97,117)(H,98,109)(H,99,114)(H,100,115)(H,104,105)/t54-,57-,58-,59-,60-,61-,62-,63-,64-,65-,69-,70-/m0/s1

Standard InChI Key:  DJODWRSHLIRDBP-ULAZDQFVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1623.92

Molecular Weight (Monoisotopic): 1622.8609

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. Pedron CN, Torres MT, Lima JADS, Silva PI, Silva FD, Oliveira VX..  (2017)  Novel designed VmCT1 analogs with increased antimicrobial activity.,  126  [PMID:27912176] [10.1016/j.ejmech.2016.11.040]

Source

Source(1):

• Scientific Literature