N-(3-Methoxyimino-5beta-cholan-24-oyl)-L-beta-homo-tryptophan

ID: ALA4090681

PubChem CID: 137643073

Max Phase: Preclinical

Molecular Formula: C37H53N3O4

Molecular Weight: 603.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C1\CC[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/C37H53N3O4/c1-23(9-14-34(41)39-27(21-35(42)43)19-24-22-38-33-8-6-5-7-28(24)33)30-12-13-31-29-11-10-25-20-26(40-44-4)15-17-36(25,2)32(29)16-18-37(30,31)3/h5-8,22-23,25,27,29-32,38H,9-21H2,1-4H3,(H,39,41)(H,42,43)/b40-26+/t23-,25-,27+,29+,30-,31+,32+,36+,37-/m1/s1

Standard InChI Key:  ICXZJAYZTYLYEN-NXBMQGHCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4090681

   ---

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

Calculated Properties

Molecular Weight: 603.85

Molecular Weight (Monoisotopic): 603.4036

AlogP: 7.75

#Rotatable Bonds: 10

Polar Surface Area: 103.78

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.62

CX Basic pKa: 3.59

CX LogP: 6.66

CX LogD: 4.17

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: 1.07

References

1. Incerti M, Russo S, Callegari D, Pala D, Giorgio C, Zanotti I, Barocelli E, Vicini P, Vacondio F, Rivara S, Castelli R, Tognolini M, Lodola A..  (2017)  Metadynamics for Perspective Drug Design: Computationally Driven Synthesis of New Protein-Protein Interaction Inhibitors Targeting the EphA2 Receptor.,  60  (2): [PMID:28005388] [10.1021/acs.jmedchem.6b01642]

Source

Source(1):

• Scientific Literature