ID: ALA4533639

Max Phase: Preclinical

Molecular Formula: C50H55N7O7

Molecular Weight: 866.03

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21

Standard InChI:  InChI=1S/C50H55N7O7/c1-33(55-49(63)42(51)29-35-21-23-37(58)24-22-35)48(62)54-31-46(60)56-43(30-34-13-4-2-5-14-34)50(64)53-27-25-45(59)52-26-10-3-11-28-57-32-41(39-18-8-9-20-44(39)57)47(61)40-19-12-16-36-15-6-7-17-38(36)40/h2,4-9,12-24,32-33,42-43,58H,3,10-11,25-31,51H2,1H3,(H,52,59)(H,53,64)(H,54,62)(H,55,63)(H,56,60)/t33-,42+,43+/m1/s1

Standard InChI Key:  QJGBVIDRASXRGH-UMMZYGFUSA-N

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

Properties

Molecular Weight: 866.03

Molecular Weight (Monoisotopic): 865.4163

AlogP: 4.44

#Rotatable Bonds: 22

Polar Surface Area: 213.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 7.73

CX LogP: 4.26

CX LogD: 3.89

Aromatic Rings: 6

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.54

References

1. Dvorácskó S, Keresztes A, Mollica A, Stefanucci A, Macedonio G, Pieretti S, Zádor F, Walter FR, Deli MA, Kékesi G, Bánki L, Tuboly G, Horváth G, Tömböly C..  (2019)  Preparation of bivalent agonists for targeting the mu opioid and cannabinoid receptors.,  178  [PMID:31220675] [10.1016/j.ejmech.2019.05.037]

Source

Source(1):

• Scientific Literature