ID: ALA505907

Max Phase: Preclinical

Molecular Formula: C34H26Br6N4O8

Molecular Weight: 1098.03

Molecule Type: Small molecule

Representations

Synonyms (1): Bastadin-6
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1NCCc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)CCNC(=O)/C(=N\O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O

Standard InChI:  InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47)/b43-25-,44-26-

Standard InChI Key:  WSOCBHDTRCSWRH-LJDMBYTLSA-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: 1098.03

Molecular Weight (Monoisotopic): 1091.6851

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Masuno MN, Molinski TF..  (2003)  Cationic reduction of bastadin-4 to bastadin-5. Preparation of 5-[2h]-bastadin-5 by site-specific isotopic labeling.,  66  (1): [PMID:12542356] [10.1021/np020382h]

Source

Source(1):

• Scientific Literature