ID: ALA2333163

Max Phase: Preclinical

Molecular Formula: C51H44Br6N6O12

Molecular Weight: 1412.37

Molecule Type: Unknown

Representations

Synonyms (1): Sesquibastadin 1
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(Oc2ccc(CCNC(=O)/C(Cc3cc(Br)c(O)c(-c4cc(C/C(=N\O)C(=O)NCCc5ccc(O)c(Br)c5)cc(Br)c4O)c3)=N/O)cc2Br)c1)=N/O

Standard InChI:  InChI=1S/C51H44Br6N6O12/c52-33-15-25(1-4-42(33)64)7-10-58-49(69)39(61-72)21-28-13-31(46(66)36(55)18-28)32-14-29(19-37(56)47(32)67)22-40(62-73)50(70)60-12-9-27-3-6-44(35(54)17-27)75-45-24-30(20-38(57)48(45)68)23-41(63-74)51(71)59-11-8-26-2-5-43(65)34(53)16-26/h1-6,13-20,24,64-68,72-74H,7-12,21-23H2,(H,58,69)(H,59,71)(H,60,70)/b61-39+,62-40+,63-41+

Standard InChI Key:  VRWFLNVDDMVVDA-OFMCOEKFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1412.37

Molecular Weight (Monoisotopic): 1405.8117

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. Niemann H, Lin W, Müller WE, Kubbutat M, Lai D, Proksch P..  (2013)  Trimeric hemibastadin congener from the marine sponge Ianthella basta.,  76  (1): [PMID:23249297] [10.1021/np300764u]

Source

Source(1):

• Scientific Literature