SID24779779

ID: ALA1601328

PubChem CID: 6667324

Max Phase: Preclinical

Molecular Formula: C32H37N3O7

Molecular Weight: 575.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@H](OCCCCO)C2)c2ccccc21

Standard InChI:  InChI=1S/C32H37N3O7/c1-22(37)35-20-26(25-6-2-3-7-27(25)35)24-17-30(42-31(18-24)39-15-5-4-14-36)32(38)34-12-10-33(11-13-34)19-23-8-9-28-29(16-23)41-21-40-28/h2-3,6-9,16-17,20,24,31,36H,4-5,10-15,18-19,21H2,1H3/t24-,31+/m1/s1

Standard InChI Key:  VEIIHKZRZTVMHA-XJFCNFDWSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA1601328

   1-(3-((2S,4S)-6-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl)-1H-indol-1-yl)ethanone

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: 575.66

Molecular Weight (Monoisotopic): 575.2632

AlogP: 3.88

#Rotatable Bonds: 9

Polar Surface Area: 102.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.10

CX LogP: 2.10

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: -0.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays