ID: ALA4784104

Max Phase: Preclinical

Molecular Formula: C48H69N9O9S2

Molecular Weight: 980.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CN2C(CS/C(N)=N\[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC3)=CSC2=N1

Standard InChI:  InChI=1S/C48H69N9O9S2/c1-46(2)28-57-33(27-68-45(57)55-46)26-67-44(49)53-32-10-7-29(8-11-32)20-52-39(61)24-64-22-37(59)50-16-3-4-17-51-38(60)23-65-25-40(62)54-34-13-14-48(63)36-19-31-9-12-35(58)42-41(31)47(48,43(34)66-42)15-18-56(36)21-30-5-6-30/h9,12,27,29-30,32,34,36,43,58,63H,3-8,10-11,13-26,28H2,1-2H3,(H2,49,53)(H,50,59)(H,51,60)(H,52,61)(H,54,62)/t29-,32-,34-,36-,43+,47+,48-/m1/s1

Standard InChI Key:  MJZIMFHRLDKHOO-RKTVTGNMSA-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: 980.27

Molecular Weight (Monoisotopic): 979.4660

AlogP: 2.25

#Rotatable Bonds: 21

Polar Surface Area: 241.77

Molecular Species: BASE

HBA: 15

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.09

CX Basic pKa: 9.64

CX LogP: -0.09

CX LogD: -3.55

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.05

Np Likeness Score: 0.05

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