ID: ALA2332631

Max Phase: Preclinical

Molecular Formula: C27H33N3O5

Molecular Weight: 479.58

Molecule Type: Small molecule

Representations

Synonyms (1): 17-Epi-Notoamide Q
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=CC(C)(C)[C@]1(C[C@@H]2NC(=O)[C@@]3(OC)CCCN3C2=O)C(=O)Nc2c1ccc1c2C=CC(C)(C)O1

Standard InChI:  InChI=1S/C27H33N3O5/c1-7-24(2,3)26(15-18-21(31)30-14-8-12-27(30,34-6)23(33)28-18)17-9-10-19-16(20(17)29-22(26)32)11-13-25(4,5)35-19/h7,9-11,13,18H,1,8,12,14-15H2,2-6H3,(H,28,33)(H,29,32)/t18-,26-,27-/m0/s1

Standard InChI Key:  OCKJJINPDXBXCN-OALGXETFSA-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: 479.58

Molecular Weight (Monoisotopic): 479.2420

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 96.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.59

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.63

Np Likeness Score: 2.46

References

1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY..  (2013)  Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus.,  76  (4): [PMID:23527875] [10.1021/np300707x]

Source

Source(1):

• Scientific Literature