ID: ALA498932

Max Phase: Preclinical

Molecular Formula: C34H28Br4N4O8

Molecular Weight: 940.23

Molecule Type: Small molecule

Representations

Synonyms (1): Bastadin 20
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N\O

Standard InChI:  InChI=1S/C34H28Br4N4O8/c35-21-9-17-1-3-27(21)49-29-15-19(11-23(37)31(29)43)6-8-40-34(46)26(42-48)14-20-12-24(38)32(44)30(16-20)50-28-4-2-18(10-22(28)36)13-25(41-47)33(45)39-7-5-17/h1-4,9-12,15-16,43-44,47-48H,5-8,13-14H2,(H,39,45)(H,40,46)/b41-25+,42-26+

Standard InChI Key:  GBHLAOKSDGGNNZ-RIVOPQIESA-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: 940.23

Molecular Weight (Monoisotopic): 935.8641

AlogP: 7.51

#Rotatable Bonds: 0

Polar Surface Area: 182.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 6.75

CX Basic pKa:

CX LogP: 8.20

CX LogD: 7.08

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.08

Np Likeness Score: 1.01

References

1. Franklin MA, Penn SG, Lebrilla CB, Lam TH, Pessah IN, Molinski TF..  (1996)  Bastadin 20 and bastadin O-sulfate esters from Ianthella basta: novel modulators of the Ry1R FKBP12 receptor complex.,  59  (12): [PMID:8988595] [10.1021/np960507g]

Source

Source(1):

• Scientific Literature