ID: ALA2048345

Max Phase: Preclinical

Molecular Formula: C25H18Br2N2O4S

Molecular Weight: 602.30

Molecule Type: Small molecule

Representations

Synonyms (1): Eudistomin Y12
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(C(O)c3nccc4c3[nH]c3ccc(Br)cc34)cc2Br)cc1

Standard InChI:  InChI=1S/C25H18Br2N2O4S/c1-14-2-6-17(7-3-14)34(31,32)33-22-9-4-15(12-20(22)27)25(30)24-23-18(10-11-28-24)19-13-16(26)5-8-21(19)29-23/h2-13,25,29-30H,1H3

Standard InChI Key:  YWBMOWQMJIWLMG-UHFFFAOYSA-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: 602.30

Molecular Weight (Monoisotopic): 599.9354

AlogP: 6.40

#Rotatable Bonds: 5

Polar Surface Area: 92.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.55

CX Basic pKa: 4.43

CX LogP: 6.39

CX LogD: 6.39

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -0.18

References

1. Won TH, Jeon JE, Lee SH, Rho BJ, Oh KB, Shin J..  (2012)  Beta-carboline alkaloids derived from the ascidian Synoicum sp.,  20  (13): [PMID:22652254] [10.1016/j.bmc.2012.05.002]

Source

Source(1):

• Scientific Literature