ID: ALA486084

Max Phase: Preclinical

Molecular Formula: C25H35N3O2

Molecular Weight: 409.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C25H35N3O2/c1-19(2)17-22(26-3)25(30)28(4)23(18-21-13-9-6-10-14-21)24(29)27-16-15-20-11-7-5-8-12-20/h5-14,19,22-23,26H,15-18H2,1-4H3,(H,27,29)/t22-,23-/m0/s1

Standard InChI Key:  UAFFXYUNGBKFSK-GOTSBHOMSA-N

Molecule Features

Natural Product: Yes

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: 409.57

Molecular Weight (Monoisotopic): 409.2729

AlogP: 3.05

#Rotatable Bonds: 11

Polar Surface Area: 61.44

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 3.88

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: 0.14

References

1. Lang G, Kalvelage T, Peters A, Wiese J, Imhoff JF..  (2008)  Linear and cyclic peptides from the entomopathogenic bacterium Xenorhabdus nematophilus.,  71  (6): [PMID:18491867] [10.1021/np800053n]

2. Reimer D, Nollmann FI, Schultz K, Kaiser M, Bode HB..  (2014)  Xenortide Biosynthesis by Entomopathogenic Xenorhabdus nematophila.,  77  (8): [PMID:25080196] [10.1021/np500390b]

Source

Source(1):

• Scientific Literature