NA

ID: ALA4752423

PubChem CID: 162653231

Max Phase: Preclinical

Molecular Formula: C33H47N5O9

Molecular Weight: 657.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5

Standard InChI:  InChI=1S/C33H47N5O9/c1-34-25(40)16-45-17-26(41)35-11-2-3-12-36-27(42)18-46-19-28(43)37-22-8-9-33(44)24-14-21-6-7-23(39)30-29(21)32(33,31(22)47-30)10-13-38(24)15-20-4-5-20/h6-7,20,22,24,31,39,44H,2-5,8-19H2,1H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)/t22-,24-,31+,32+,33-/m1/s1

Standard InChI Key:  ASENGHRUTMGCNR-YNWXFNELSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4752423

   ---

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

Calculated Properties

Molecular Weight: 657.77

Molecular Weight (Monoisotopic): 657.3374

AlogP: -0.77

#Rotatable Bonds: 16

Polar Surface Area: 187.79

Molecular Species: BASE

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.09

CX Basic pKa: 9.51

CX LogP: -2.44

CX LogD: -4.27

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: 0.36

References

1. Ma H,Wang H,Li M,Barreto-de-Souza V,Reinecke BA,Gunta R,Zheng Y,Kang G,Nassehi N,Zhang H,An J,Selley DE,Hauser KF,Zhang Y.  (2020)  Bivalent Ligand Aiming Putative Mu Opioid Receptor and Chemokine Receptor CXCR4 Dimers in Opioid Enhanced HIV-1 Entry.,  11  (11): [PMID:33214847] [10.1021/acsmedchemlett.0c00444]

Source

Source(1):

• Scientific Literature