ID: ALA3086998

Max Phase: Preclinical

Molecular Formula: C30H55N7O5

Molecular Weight: 593.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=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/C30H55N7O5/c1-4-5-6-7-8-15-26(38)34-22(2)16-18-28(40)37-25(14-10-12-21-32)30(42)35-23(3)17-19-27(39)36-24(29(33)41)13-9-11-20-31/h16-19,22-25H,4-15,20-21,31-32H2,1-3H3,(H2,33,41)(H,34,38)(H,35,42)(H,36,39)(H,37,40)/b18-16+,19-17+/t22-,23-,24-,25-/m0/s1

Standard InChI Key:  ZDBVKOQQWMUGIB-OLJIXPHWSA-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: 593.81

Molecular Weight (Monoisotopic): 593.4265

AlogP: 1.18

#Rotatable Bonds: 24

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: 0.54

CX LogD: -4.67

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.06

Np Likeness Score: 0.35

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