ID: ALA2228646

Max Phase: Preclinical

Molecular Formula: C17H28N8O5

Molecular Weight: 424.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N

Standard InChI:  InChI=1S/C17H28N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h5,7,9-10,13-14H,2-4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1

Standard InChI Key:  QSDNSVYJGONIFW-ZNIXKSQXSA-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: 424.46

Molecular Weight (Monoisotopic): 424.2183

AlogP: -1.99

#Rotatable Bonds: 8

Polar Surface Area: 215.67

Molecular Species: ZWITTERION

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.75

CX Basic pKa: 12.19

CX LogP: -4.88

CX LogD: -5.80

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: 0.73

References

1. Dang QL, Kim WK, Nguyen CM, Choi YH, Choi GJ, Jang KS, Park MS, Lim CH, Luu NH, Kim JC..  (2011)  Nematicidal and antifungal activities of annonaceous acetogenins from Annona squamosa against various plant pathogens.,  59  (20): [PMID:21910504] [10.1021/jf203017f]

2. NATSUME M, MATSUMOTO M, OHSHIRO A, KOZONE I, HASHIMOTO M, ABE H.  (2003)  Effect of Antibiotics on Formation of Aerial Mycelium and Production of Phytotoxins in Streptomyces spp.,  28  (2): [10.1584/jpestics.28.183]

Source

Source(1):

• Scientific Literature