ID: ALA3087004

Max Phase: Preclinical

Molecular Formula: C42H63N7O5

Molecular Weight: 746.01

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)Cc1ccccc1)Cc1ccccc1

Standard InChI:  InChI=1S/C42H63N7O5/c1-2-3-4-5-12-23-38(50)46-34(30-32-17-8-6-9-18-32)24-26-40(52)49-37(22-14-16-29-44)42(54)47-35(31-33-19-10-7-11-20-33)25-27-39(51)48-36(41(45)53)21-13-15-28-43/h6-11,17-20,24-27,34-37H,2-5,12-16,21-23,28-31,43-44H2,1H3,(H2,45,53)(H,46,50)(H,47,54)(H,48,51)(H,49,52)/b26-24+,27-25+/t34-,35-,36+,37+/m1/s1

Standard InChI Key:  AEHDVVBWBPSJPE-BABOUGLMSA-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: 746.01

Molecular Weight (Monoisotopic): 745.4891

AlogP: 3.63

#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: 3.85

CX LogD: -1.36

Aromatic Rings: 2

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: 0.19

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