ID: ALA449231

Max Phase: Preclinical

Molecular Formula: C60H79N3O10

Molecular Weight: 1002.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC[C@H](CCC[C@H](O)[C@H]1CC[C@@H]([C@H]2CC[C@@H]([C@H](O)CCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1)n1cc(CCc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)nn1

Standard InChI:  InChI=1S/C60H79N3O10/c1-3-4-5-14-20-44(63-39-43(61-62-63)28-26-41-27-30-48-56(37-41)72-57-38-45(64)29-31-49(57)60(48)47-23-17-16-22-46(47)59(68)73-60)21-18-25-51(66)53-33-35-55(71-53)54-34-32-52(70-54)50(65)24-15-12-10-8-6-7-9-11-13-19-42-36-40(2)69-58(42)67/h16-17,22-23,27,29-31,36-40,44,50-55,64-66H,3-15,18-21,24-26,28,32-35H2,1-2H3/t40-,44+,50+,51-,52-,53+,54+,55-,60?/m0/s1

Standard InChI Key:  RSZNCXDOWDWXNA-HQKVTFRRSA-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: 1002.30

Molecular Weight (Monoisotopic): 1001.5765

AlogP:

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Polar Surface Area:

Molecular Species:

HBA:

HBD:

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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. Derbré S, Gil S, Taverna M, Boursier C, Nicolas V, Demey-Thomas E, Vinh J, Susin SA, Hocquemiller R, Poupon E..  (2008)  Highly cytotoxic and neurotoxic acetogenins of the Annonaceae: new putative biological targets of squamocin detected by activity-based protein profiling.,  18  (21): [PMID:18851912] [10.1016/j.bmcl.2008.09.091]

Source

Source(1):

• Scientific Literature