ID: ALA2332634

Max Phase: Preclinical

Molecular Formula: C26H31N3O5

Molecular Weight: 465.55

Molecule Type: Small molecule

Representations

Synonyms (1): Notoamide M
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-17-20(30)29-13-7-11-26(29,33)22(32)27-17)16-8-9-18-15(19(16)28-21(25)31)10-12-24(4,5)34-18/h6,8-10,12,17,33H,1,7,11,13-14H2,2-5H3,(H,27,32)(H,28,31)/t17-,25-,26+/m0/s1

Standard InChI Key:  GRGBTCMGCXJTOO-CQEOPILBSA-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: 465.55

Molecular Weight (Monoisotopic): 465.2264

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.46

CX Basic pKa:

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: 2.48

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