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Compounds
ALA64874

10-[2-[1-(Methoxymethyl)-4-[1-(methoxymethyl)-4-[4-(dimethylamino)butyramidopyrrole-2-carboxamido]pyrrole-2-carboxamido]ethoxy]-20(R,S)-camptothecin

ID: ALA64874

Chembl Id: CHEMBL64874

PubChem CID: 10509674

Max Phase: Preclinical

Molecular Formula: C42H48N8O10

Molecular Weight: 824.89

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1

Standard InChI: InChI=1S/C42H48N8O10/c1-6-42(56)31-18-33-37-26(19-50(33)40(54)30(31)22-60-41(42)55)14-25-15-29(9-10-32(25)46-37)59-13-11-43-38(52)34-17-28(21-48(34)23-57-4)45-39(53)35-16-27(20-49(35)24-58-5)44-36(51)8-7-12-47(2)3/h9-10,14-18,20-21,56H,6-8,11-13,19,22-24H2,1-5H3,(H,43,52)(H,44,51)(H,45,53)

Standard InChI Key: WSQJHFYTSYLJNG-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA64874
4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2

Associated Targets(Human)

TOP1 Tclin DNA topoisomerase I (7553 Activities)

Discover Target: TOP1

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

SK-OV-3 (52876 Activities)

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

SK-VLB (48 Activities)

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

HT-29 (80576 Activities)

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

KB (17409 Activities)

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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: 824.89	Molecular Weight (Monoisotopic): 824.3493	AlogP: 3.23	#Rotatable Bonds: 17
Polar Surface Area: 209.51	Molecular Species: BASE	HBA: 15	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.70	CX Basic pKa: 9.65	CX LogP: 1.26	CX LogD: -0.97
Aromatic Rings: 5	Heavy Atoms: 60	QED Weighted: 0.08	Np Likeness Score: -0.18

References

1. Zhao R, al-Said NH, Sternbach DL, Lown JW.. (1997) Camptothecin and minor-groove binder hybrid molecules: synthesis, inhibition of topoisomerase I, and anticancer cytotoxicity in vitro., 40 (2): [PMID:9003520] [10.1021/jm9605804]

Source

Source(1):

Scientific Literature