Bis-N-[(S)-2-(pyrazol-4-ylmethoxycarbonylamino)-3-phenylpropyl]ethylamine

ID: ALA1080604

PubChem CID: 46883438

Max Phase: Preclinical

Molecular Formula: C30H37N7O4

Molecular Weight: 559.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cn[nH]c1)C[C@H](Cc1ccccc1)NC(=O)OCc1cn[nH]c1

Standard InChI:  InChI=1S/C30H37N7O4/c1-2-37(19-27(13-23-9-5-3-6-10-23)35-29(38)40-21-25-15-31-32-16-25)20-28(14-24-11-7-4-8-12-24)36-30(39)41-22-26-17-33-34-18-26/h3-12,15-18,27-28H,2,13-14,19-22H2,1H3,(H,31,32)(H,33,34)(H,35,38)(H,36,39)/t27-,28-/m0/s1

Standard InChI Key:  VGWCZAIIXZBYSZ-NSOVKSMOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1080604

   Bis-N-[(S)-2-(pyrazol-4-ylmethoxycarbonylamino)-3-phenylpropyl]ethylamine

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: 559.67

Molecular Weight (Monoisotopic): 559.2907

AlogP: 3.83

#Rotatable Bonds: 15

Polar Surface Area: 137.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.35

CX Basic pKa: 8.43

CX LogP: 4.03

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.68

References

1. Flentge CA, Randolph JT, Huang PP, Klein LL, Marsh KC, Harlan JE, Kempf DJ..  (2009)  Synthesis and evaluation of inhibitors of cytochrome P450 3A (CYP3A) for pharmacokinetic enhancement of drugs.,  19  (18): [PMID:19679477] [10.1016/j.bmcl.2009.07.118]

Source

Source(1):

• Scientific Literature