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

ID: ALA4761852

PubChem CID: 162659070

Max Phase: Preclinical

Molecular Formula: C43H63N3O5

Molecular Weight: 701.99

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)NC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI: InChI=1S/C43H63N3O5/c1-27(13-18-39(47)45-31(25-40(48)49)23-28-26-44-38-12-8-7-11-33(28)38)35-16-17-36-34-15-14-29-24-32(51-41(50)46-30-9-5-4-6-10-30)19-21-42(29,2)37(34)20-22-43(35,36)3/h7-8,11-12,26-27,29-32,34-37,44H,4-6,9-10,13-25H2,1-3H3,(H,45,47)(H,46,50)(H,48,49)/t27-,29-,31+,32-,34+,35-,36+,37+,42+,43-/m1/s1

Standard InChI Key: PAFZKIGYPITPOI-OUPOGIBASA-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: 701.99	Molecular Weight (Monoisotopic): 701.4768	AlogP: 9.17	#Rotatable Bonds: 11
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: 8.46	CX LogD: 5.71
Aromatic Rings: 2	Heavy Atoms: 51	QED Weighted: 0.19	Np Likeness Score: 0.91

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-(cyclohexylcarbamoyloxy)-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