ID: ALA3087002

Max Phase: Preclinical

Molecular Formula: C30H55N11O5

Molecular Weight: 649.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCNC(=N)N)C(N)=O

Standard InChI:  InChI=1S/C30H55N11O5/c1-4-5-6-7-8-13-24(42)38-20(2)14-16-26(44)41-23(12-10-19-37-30(34)35)28(46)39-21(3)15-17-25(43)40-22(27(31)45)11-9-18-36-29(32)33/h14-17,20-23H,4-13,18-19H2,1-3H3,(H2,31,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)(H4,32,33,36)(H4,34,35,37)/b16-14+,17-15+/t20-,21-,22-,23-/m0/s1

Standard InChI Key:  DXRAPWREEXXVMJ-NRQZQHSPSA-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: 649.84

Molecular Weight (Monoisotopic): 649.4388

AlogP: -0.55

#Rotatable Bonds: 24

Polar Surface Area: 283.29

Molecular Species: BASE

HBA: 7

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.05

CX Basic pKa: 12.34

CX LogP: -1.35

CX LogD: -5.85

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.03

Np Likeness Score: 0.30

References

1. Shankar SS, Benke SN, Nagendra N, Srivastava PL, Thulasiram HV, Gopi HN..  (2013)  Self-assembly to function: design, synthesis, and broad spectrum antimicrobial properties of short hybrid E-vinylogous lipopeptides.,  56  (21): [PMID:24117107] [10.1021/jm400884w]

Source

Source(1):

• Scientific Literature