(S)-3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(hexylcarbamoyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)-4-(1H-indol-3-yl)butanoic acid

ID: ALA4756215

PubChem CID: 162655957

Max Phase: Preclinical

Molecular Formula: C43H65N3O5

Molecular Weight: 704.01

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1

Standard InChI: InChI=1S/C43H65N3O5/c1-5-6-7-10-23-44-41(50)51-32-19-21-42(3)30(25-32)14-15-34-36-17-16-35(43(36,4)22-20-37(34)42)28(2)13-18-39(47)46-31(26-40(48)49)24-29-27-45-38-12-9-8-11-33(29)38/h8-9,11-12,27-28,30-32,34-37,45H,5-7,10,13-26H2,1-4H3,(H,44,50)(H,46,47)(H,48,49)/t28-,30-,31+,32-,34+,35-,36+,37+,42+,43-/m1/s1

Standard InChI Key: DHBCQICNFMVTNL-FVSYVOCDSA-N

Molfile:

 
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Associated Targets(Human)

EPHA2 Tclin Ephrin type-A receptor 2 (3499 Activities)

Discover Target: EPHA2

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

PC-3 (62116 Activities)

Explore this target

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

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

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

Calculated Properties

Molecular Weight: 704.01	Molecular Weight (Monoisotopic): 703.4924	AlogP: 9.42	#Rotatable Bonds: 15
Polar Surface Area: 120.52	Molecular Species: ACID	HBA: 4	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.57	CX Basic pKa: ┄	CX LogP: 8.87	CX LogD: 6.12
Aromatic Rings: 2	Heavy Atoms: 51	QED Weighted: 0.14	Np Likeness Score: 1.02

References

1. Incerti M,Russo S,Corrado M,Giorgio C,Ballabeni V,Chiodelli P,Rusnati M,Scalvini L,Callegari D,Castelli R,Vacondio F,Ferlenghi F,Tognolini M,Lodola A. (2020) Optimization of EphA2 antagonists based on a lithocholic acid core led to the identification of UniPR505, a new 3α-carbamoyloxy derivative with antiangiogenetic properties., 189 [PMID:32000051] [10.1016/j.ejmech.2020.112083]

(S)-3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(hexylcarbamoyloxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)-4-(1H-indol-3-yl)butanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source