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Compounds
ALA4168447

Cytochalasin B

ID: ALA4168447

Chembl Id: CHEMBL4168447

PubChem CID: 6364615

Max Phase: Preclinical

Molecular Formula: C29H37NO5

Molecular Weight: 479.62

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O

Standard InChI: InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22+,23+,24+,26+,27-,29-/m1/s1

Standard InChI Key: GBOGMAARMMDZGR-IYKJBVLXSA-N

Alternative Forms

Parent:

ALA4168447
(1S,4E,6S,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione

Associated Targets(Human)

HUVEC (11049 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

3Y1 cell line (119 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 479.62	Molecular Weight (Monoisotopic): 479.2672	AlogP: 3.49	#Rotatable Bonds: 2
Polar Surface Area: 95.86	Molecular Species: NEUTRAL	HBA: 5	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.11	CX Basic pKa: ┄	CX LogP: 4.08	CX LogD: 4.08
Aromatic Rings: 1	Heavy Atoms: 35	QED Weighted: 0.45	Np Likeness Score: 2.68

References

1. Kamauchi H, Shiraishi Y, Kojima A, Kawazoe N, Kinoshita K, Koyama K.. (2018) Isoindolinones, Phthalides, and a Naphthoquinone from the Fruiting Body of Daldinia concentrica., 81 (5): [PMID:29715021] [10.1021/acs.jnatprod.7b00976]
2. Suo R, Takada K, Kohtsuka H, Ise Y, Okada S, Matsunaga S.. (2018) Miuramides A and B, Trisoxazole Macrolides from a Mycale sp. Marine Sponge That Induce a Protrusion Phenotype in Cultured Mammalian Cells., 81 (4): [PMID:29613787] [10.1021/acs.jnatprod.8b00101]

Source

Source(1):

Scientific Literature