ID: ALA494531

Max Phase: Preclinical

Molecular Formula: C20H23N3O7

Molecular Weight: 417.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O

Standard InChI:  InChI=1S/C20H23N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,24-27H,1-2,7,10H2,(H2,21,28)(H,22,29)(H,23,30)/t13-/m0/s1

Standard InChI Key:  NCOSLLNHKCFPFO-ZDUSSCGKSA-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: 417.42

Molecular Weight (Monoisotopic): 417.1536

AlogP: 0.69

#Rotatable Bonds: 9

Polar Surface Area: 182.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.00

CX Basic pKa:

CX LogP: 1.91

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -0.22

References

1. Miyanaga S, Sakurai H, Saiki I, Onaka H, Igarashi Y..  (2009)  Synthesis and evaluation of myxochelin analogues as antimetastatic agents.,  17  (7): [PMID:19282185] [10.1016/j.bmc.2009.02.040]

Source

Source(1):

• Scientific Literature