N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl)-N-(3-methoxybenzyl)cyclopropanecarboxamide

ID: ALA473189

PubChem CID: 44565609

Max Phase: Preclinical

Molecular Formula: C29H36N4O5

Molecular Weight: 520.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CN(C(=O)C2CC2)C2CC(C(=O)N3CCNCC3)N(Cc3ccc4c(c3)OCO4)C2)c1

Standard InChI:  InChI=1S/C29H36N4O5/c1-36-24-4-2-3-20(13-24)17-33(28(34)22-6-7-22)23-15-25(29(35)31-11-9-30-10-12-31)32(18-23)16-21-5-8-26-27(14-21)38-19-37-26/h2-5,8,13-14,22-23,25,30H,6-7,9-12,15-19H2,1H3

Standard InChI Key:  SGJUACHBLJMCQR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA473189

   N-[1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]cyclopropanecarboxamide

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: 520.63

Molecular Weight (Monoisotopic): 520.2686

AlogP: 2.24

#Rotatable Bonds: 8

Polar Surface Area: 83.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.85

CX LogP: 1.87

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.57

Np Likeness Score: -1.12

References

1. Mahindroo N, Punchihewa C, Fujii N..  (2009)  Hedgehog-Gli signaling pathway inhibitors as anticancer agents.,  52  (13): [PMID:19309080] [10.1021/jm801420y]

Source

Source(1):

• Scientific Literature