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

ID: ALA4762494

PubChem CID: 162660554

Max Phase: Preclinical

Molecular Formula: C45H69N3O5

Molecular Weight: 732.06

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCNC(=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/C45H69N3O5/c1-5-6-7-8-9-12-25-46-43(52)53-34-21-23-44(3)32(27-34)16-17-36-38-19-18-37(45(38,4)24-22-39(36)44)30(2)15-20-41(49)48-33(28-42(50)51)26-31-29-47-40-14-11-10-13-35(31)40/h10-11,13-14,29-30,32-34,36-39,47H,5-9,12,15-28H2,1-4H3,(H,46,52)(H,48,49)(H,50,51)/t30-,32-,33+,34-,36+,37-,38+,39+,44+,45-/m1/s1

Standard InChI Key: JMHRSZIHASJYMV-FLSIBMCVSA-N

Molfile:

 
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M  END

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: 732.06	Molecular Weight (Monoisotopic): 731.5237	AlogP: 10.20	#Rotatable Bonds: 17
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: 9.76	CX LogD: 7.01
Aromatic Rings: 2	Heavy Atoms: 53	QED Weighted: 0.12	Np Likeness Score: 0.98

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)-10,13-dimethyl-3-(octylcarbamoyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)-4-(1H-indol-3-yl)butanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source