(3R)-13-(3,5-dimethoxyphenyl)-1-(2-methoxyethyl)-16-(4-methoxyphenethyl)-7,10-bis(1-(4-methoxyphenyl)ethyl)-3-methyl-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexaone

ID: ALA5268444

Chembl Id: CHEMBL5268444

Max Phase: Preclinical

Molecular Formula: C51H64N6O12

Molecular Weight: 953.10

Names and Identifiers

Canonical SMILES:  COCCN1CC(=O)N(CCc2ccc(OC)cc2)CC(=O)N(c2cc(OC)cc(OC)c2)CC(=O)N(C(C)c2ccc(OC)cc2)CC(=O)N(C(C)c2ccc(OC)cc2)CC(=O)N[C@H](C)C1=O

Standard InChI:  InChI=1S/C51H64N6O12/c1-34-51(63)54(24-25-64-4)30-47(59)53(23-22-37-10-16-41(65-5)17-11-37)31-48(60)57(40-26-44(68-8)28-45(27-40)69-9)33-50(62)56(36(3)39-14-20-43(67-7)21-15-39)32-49(61)55(29-46(58)52-34)35(2)38-12-18-42(66-6)19-13-38/h10-21,26-28,34-36H,22-25,29-33H2,1-9H3,(H,52,58)/t34-,35?,36?/m1/s1

Standard InChI Key:  PLWVUPOEIAZUPV-VXSTURBUSA-N

Alternative Forms

1. Parent:

   

   ALA5268444

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 953.10

Molecular Weight (Monoisotopic): 952.4582

AlogP: 4.31

#Rotatable Bonds: 16

Polar Surface Area: 186.03

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.04

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.17

Np Likeness Score: -0.30

References

1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature