ID: ALA3086997

Max Phase: Preclinical

Molecular Formula: C34H63N7O5

Molecular Weight: 649.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)/C=C/C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI:  InChI=1S/C34H63N7O5/c1-4-5-6-7-8-9-10-11-12-19-30(42)38-26(2)20-22-32(44)41-29(18-14-16-25-36)34(46)39-27(3)21-23-31(43)40-28(33(37)45)17-13-15-24-35/h20-23,26-29H,4-19,24-25,35-36H2,1-3H3,(H2,37,45)(H,38,42)(H,39,46)(H,40,43)(H,41,44)/b22-20+,23-21+/t26-,27-,28-,29-/m0/s1

Standard InChI Key:  UTONXSNVVSRIFY-FAWLFVBVSA-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: 649.92

Molecular Weight (Monoisotopic): 649.4891

AlogP: 2.74

#Rotatable Bonds: 28

Polar Surface Area: 211.53

Molecular Species: BASE

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.13

CX Basic pKa: 10.51

CX LogP: 2.32

CX LogD: -2.89

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: 0.32

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