ID: ALA4093154

Max Phase: Preclinical

Molecular Formula: C74H109N17O17

Molecular Weight: 1508.79

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](C)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/C74H109N17O17/c1-39(2)30-53(85-65(99)48(76)32-44-20-12-10-13-21-44)66(100)80-37-59(94)82-51(27-28-60(95)96)68(102)86-54(31-40(3)4)69(103)87-55(34-46-36-79-49-25-17-16-24-47(46)49)70(104)88-56(35-58(77)93)71(105)90-61(41(5)6)73(107)81-43(9)64(98)83-50(26-18-19-29-75)67(101)89-57(38-92)72(106)91-62(42(7)8)74(108)84-52(63(78)97)33-45-22-14-11-15-23-45/h10-17,20-25,36,39-43,48,50-57,61-62,79,92H,18-19,26-35,37-38,75-76H2,1-9H3,(H2,77,93)(H2,78,97)(H,80,100)(H,81,107)(H,82,94)(H,83,98)(H,84,108)(H,85,99)(H,86,102)(H,87,103)(H,88,104)(H,89,101)(H,90,105)(H,91,106)(H,95,96)/t43-,48-,50-,51-,52-,53-,54-,55-,56-,57-,61-,62-/m0/s1

Standard InChI Key:  QJLBEELXNJLYOP-QVPYMJSASA-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: 1508.79

Molecular Weight (Monoisotopic): 1507.8187

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