ID: ALA2152638

Max Phase: Preclinical

Molecular Formula: C14H13NO

Molecular Weight: 211.26

Molecule Type: Small molecule

Representations

Synonyms (1): Indiacen A
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C(C)/C=C/c1cccc2[nH]cc(C=O)c12

Standard InChI:  InChI=1S/C14H13NO/c1-10(2)6-7-11-4-3-5-13-14(11)12(9-16)8-15-13/h3-9,15H,1H2,2H3/b7-6+

Standard InChI Key:  AXOXRKLGTGXWJN-VOTSOKGWSA-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: 211.26

Molecular Weight (Monoisotopic): 211.0997

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 1.15

References

1. Steinmetz H, Mohr KI, Zander W, Jansen R, Gerth K, Müller R..  (2012)  Indiacens A and B: prenyl indoles from the myxobacterium Sandaracinus amylolyticus.,  75  (10): [PMID:23035772] [10.1021/np300288b]

Source

Source(1):

• Scientific Literature