(E)-N-((3R,4aS,10R,10aR)-10-(N-(cyclopropylmethyl)phenylsulfonamido)-6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthren-3-yl)-3-(furan-3-yl)-N-methylacrylamide

ID: ALA4576764

PubChem CID: 155554119

Max Phase: Preclinical

Molecular Formula: C33H38N2O5S

Molecular Weight: 574.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[C@H]1C[C@H](N(C)C(=O)/C=C/c3ccoc3)CC[C@H]1[C@H](N(CC1CC1)S(=O)(=O)c1ccccc1)C2

Standard InChI:  InChI=1S/C33H38N2O5S/c1-34(33(36)15-10-24-16-17-40-22-24)26-12-14-29-31(19-26)30-20-27(39-2)13-11-25(30)18-32(29)35(21-23-8-9-23)41(37,38)28-6-4-3-5-7-28/h3-7,10-11,13,15-17,20,22-23,26,29,31-32H,8-9,12,14,18-19,21H2,1-2H3/b15-10+/t26-,29-,31+,32-/m1/s1

Standard InChI Key:  HGXISVDKBUCCAR-KPRXUMIJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4576764

   ---

Molecule Features

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: 574.74

Molecular Weight (Monoisotopic): 574.2501

AlogP: 5.74

#Rotatable Bonds: 9

Polar Surface Area: 80.06

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.33

CX LogD: 5.33

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -0.23

References

1. Saitoh T, Seki K, Nakajima R, Yamamoto N, Kutsumura N, Nagumo Y, Irukayama-Tomobe Y, Ogawa Y, Ishikawa Y, Tanimura R, Yanagisawa M, Nagase H..  (2019)  Essential structure of orexin 1 receptor antagonist YNT-707, Part IV: The role of D-ring in 4,5-epoxymorphinan on the orexin 1 receptor antagonistic activity.,  29  (18): [PMID:31375290] [10.1016/j.bmcl.2019.07.039]

Source

Source(1):

• Scientific Literature