ID: ALA204586

Max Phase: Preclinical

Molecular Formula: C31H37NO6

Molecular Weight: 429.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(=O)O.O[C@@H](Cc1ccccc1)CN1CCC(CCOC(c2ccccc2)c2ccccc2)CC1

Standard InChI:  InChI=1S/C29H35NO2.C2H2O4/c31-28(22-25-10-4-1-5-11-25)23-30-19-16-24(17-20-30)18-21-32-29(26-12-6-2-7-13-26)27-14-8-3-9-15-27;3-1(4)2(5)6/h1-15,24,28-29,31H,16-23H2;(H,3,4)(H,5,6)/t28-;/m0./s1

Standard InChI Key:  XPPDUQXXSFOWGY-JCOPYZAKSA-N

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

Properties

Molecular Weight: 429.60

Molecular Weight (Monoisotopic): 429.2668

AlogP: 5.50

#Rotatable Bonds: 10

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.27

CX LogP: 5.87

CX LogD: 4.00

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.25

References

1. Greiner E, Boos TL, Prisinzano TE, De Martino MG, Zeglis B, Dersch CM, Marcus J, Partilla JS, Rothman RB, Jacobson AE, Rice KC..  (2006)  Design and synthesis of promiscuous high-affinity monoamine transporter ligands: unraveling transporter selectivity.,  49  (5): [PMID:16509591] [10.1021/jm050766f]

Source

Source(1):

• Scientific Literature