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

ID: ALA4780052

PubChem CID: 162663296

Max Phase: Preclinical

Molecular Formula: C41H61N3O5

Molecular Weight: 675.96

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCNC(=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/C41H61N3O5/c1-5-6-21-42-39(48)49-30-17-19-40(3)28(23-30)12-13-32-34-15-14-33(41(34,4)20-18-35(32)40)26(2)11-16-37(45)44-29(24-38(46)47)22-27-25-43-36-10-8-7-9-31(27)36/h7-10,25-26,28-30,32-35,43H,5-6,11-24H2,1-4H3,(H,42,48)(H,44,45)(H,46,47)/t26-,28-,29+,30-,32+,33-,34+,35+,40+,41-/m1/s1

Standard InChI Key: LSZMUBQQYVQFCT-MYRKAAMJSA-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: 675.96	Molecular Weight (Monoisotopic): 675.4611	AlogP: 8.64	#Rotatable Bonds: 13
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: 7.98	CX LogD: 5.23
Aromatic Rings: 2	Heavy Atoms: 49	QED Weighted: 0.16	Np Likeness Score: 1.00

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-(butylcarbamoyloxy)-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