ID: ALA2334879

Max Phase: Preclinical

Molecular Formula: C19H34N8O8

Molecular Weight: 502.53

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  NCCC[C@H](N)CC(=O)N[C@@H]1[C@@H](O)[C@H](OC(N)=O)[C@@H](CO)O[C@H]1/N=C1\N[C@@H]2[C@H](O)CNC(=O)[C@H]2N1

Standard InChI:  InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14+,15+,17+/m0/s1

Standard InChI Key:  NRAUADCLPJTGSF-ZPGVOIKOSA-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: 502.53

Molecular Weight (Monoisotopic): 502.2500

AlogP: -5.75

#Rotatable Bonds: 9

Polar Surface Area: 268.90

Molecular Species: BASE

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.37

CX Basic pKa: 15.16

CX LogP: -5.71

CX LogD: -10.64

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.14

Np Likeness Score: 2.16

References

1. Jaeger RJ, Lamshöft M, Gottfried S, Spiteller M, Spiteller P..  (2013)  HR-MALDI-MS imaging assisted screening of β-carboline alkaloids discovered from Mycena metata.,  76  (2): [PMID:23330951] [10.1021/np300455a]

Source

Source(1):

• Scientific Literature