ID: ALA3087005

Max Phase: Preclinical

Molecular Formula: C35H65N7O5

Molecular Weight: 663.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C35H65N7O5/c1-6-7-8-9-10-17-31(43)39-27(24-25(2)3)18-20-32(44)41-30(16-12-14-23-37)35(47)42-28(26(4)5)19-21-33(45)40-29(34(38)46)15-11-13-22-36/h18-21,25-30H,6-17,22-24,36-37H2,1-5H3,(H2,38,46)(H,39,43)(H,40,45)(H,41,44)(H,42,47)/b20-18+,21-19+/t27-,28-,29+,30+/m1/s1

Standard InChI Key:  NVSIIHABSIWZBZ-OHAHQFOXSA-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: 663.95

Molecular Weight (Monoisotopic): 663.5047

AlogP: 2.84

#Rotatable Bonds: 27

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: 13.19

CX Basic pKa: 10.51

CX LogP: 2.68

CX LogD: -2.53

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.05

Np Likeness Score: 0.41

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