ID: ALA3087006

Max Phase: Preclinical

Molecular Formula: C36H51N7O5

Molecular Weight: 661.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=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/C36H51N7O5/c1-26(44)40-29(24-27-12-4-2-5-13-27)18-20-34(46)43-32(17-9-11-23-38)36(48)41-30(25-28-14-6-3-7-15-28)19-21-33(45)42-31(35(39)47)16-8-10-22-37/h2-7,12-15,18-21,29-32H,8-11,16-17,22-25,37-38H2,1H3,(H2,39,47)(H,40,44)(H,41,48)(H,42,45)(H,43,46)/b20-18+,21-19+/t29-,30-,31+,32+/m1/s1

Standard InChI Key:  ZZMNZQHHEHGMBD-UVXIZIQKSA-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: 661.85

Molecular Weight (Monoisotopic): 661.3952

AlogP: 1.29

#Rotatable Bonds: 22

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: 0.93

CX LogD: -4.28

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.07

Np Likeness Score: 0.18

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