ID: ALA487932

Max Phase: Preclinical

Molecular Formula: C16H20N2O2

Molecular Weight: 272.35

Molecule Type: Small molecule

Representations

Synonyms (1): Nematophin
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@H](C)C(=O)C(=O)NCCc1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C16H20N2O2/c1-3-11(2)15(19)16(20)17-9-8-12-10-18-14-7-5-4-6-13(12)14/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,17,20)/t11-/m0/s1

Standard InChI Key:  NIQUZFQMNMNAMD-NSHDSACASA-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: 272.35

Molecular Weight (Monoisotopic): 272.1525

AlogP: 2.44

#Rotatable Bonds: 6

Polar Surface Area: 61.96

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.21

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]

Source

Source(1):

• Scientific Literature