NA

ID: ALA4514735

PubChem CID: 155539406

Max Phase: Preclinical

Molecular Formula: C39H48N2O7

Molecular Weight: 656.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1nn2c(c1C(=O)OC)C[C@]1(C(C)=O)[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@]31C)[C@H]2Cc1ccccc1

Standard InChI:  InChI=1S/C39H48N2O7/c1-22(42)39-21-32-33(35(44)46-5)34(36(45)47-6)40-41(32)31(18-24-10-8-7-9-11-24)30(39)20-29-27-13-12-25-19-26(48-23(2)43)14-16-37(25,3)28(27)15-17-38(29,39)4/h7-12,26-31H,13-21H2,1-6H3/t26-,27+,28-,29-,30-,31+,37-,38-,39-/m0/s1

Standard InChI Key:  ZRAZBEUWTMAZKH-WLKRUDMGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514735

   ---

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: 656.82

Molecular Weight (Monoisotopic): 656.3462

AlogP: 6.49

#Rotatable Bonds: 6

Polar Surface Area: 113.79

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: 1.11

References

1. Jorda R, Lopes SMM, Řezníčková E, Ajani H, Pereira AV, Gomes CSB, M V D Pinho E Melo T..  (2019)  Tetrahydropyrazolo[1,5-a]pyridine-fused steroids and their in vitro biological evaluation in prostate cancer.,  178  [PMID:31181481] [10.1016/j.ejmech.2019.05.064]

Source

Source(1):

• Scientific Literature