ID: ALA3087007

Max Phase: Preclinical

Molecular Formula: C31H61N7O5

Molecular Weight: 611.87

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H61N7O5/c1-6-7-8-9-10-17-26(39)35-25(20-21(2)3)30(42)37-24(16-12-14-19-33)29(41)38-27(22(4)5)31(43)36-23(28(34)40)15-11-13-18-32/h21-25,27H,6-20,32-33H2,1-5H3,(H2,34,40)(H,35,39)(H,36,43)(H,37,42)(H,38,41)/t23-,24-,25-,27-/m0/s1

Standard InChI Key:  XLECOHQUOOBTOD-XLXZRNDBSA-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: 611.87

Molecular Weight (Monoisotopic): 611.4734

AlogP: 1.73

#Rotatable Bonds: 25

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: 12.14

CX Basic pKa: 10.50

CX LogP: 1.62

CX LogD: -3.58

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.08

Np Likeness Score: 0.14

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