ID: ALA5289823

Chembl Id: CHEMBL5289823

Max Phase: Preclinical

Molecular Formula: C36H54N4O9

Molecular Weight: 686.85

Names and Identifiers

Canonical SMILES:  CO[C@H]1[C@@H](OC)C[C@H](C)[C@@H](OC)C2=CC(=O)C(N3CCN(C)CC3)=C(NC(=O)/C(C)=C/C=C\[C@H](OC)[C@H](OC(N)=O)C3(C)CC3[C@@H]1C)C2=O

Standard InChI:  InChI=1S/C36H54N4O9/c1-20-11-10-12-26(45-6)33(49-35(37)44)36(4)19-24(36)22(3)32(48-9)27(46-7)17-21(2)31(47-8)23-18-25(41)29(28(30(23)42)38-34(20)43)40-15-13-39(5)14-16-40/h10-12,18,21-22,24,26-27,31-33H,13-17,19H2,1-9H3,(H2,37,44)(H,38,43)/b12-10-,20-11+/t21-,22-,24?,26-,27-,31+,32+,33-,36?/m0/s1

Standard InChI Key:  GAMTXFZGUUHNTQ-NNBGOMFZSA-N

Alternative Forms

1. Parent:

   

   ALA5289823

   ---

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: 686.85

Molecular Weight (Monoisotopic): 686.3891

AlogP: 2.37

#Rotatable Bonds: 6

Polar Surface Area: 158.96

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.58

CX Basic pKa: 5.98

CX LogP: 2.28

CX LogD: 2.27

Aromatic Rings: 0

Heavy Atoms: 49

QED Weighted: 0.40

Np Likeness Score: 1.70

References

1. Gomes AR, Varela CL, Tavares-da-Silva EJ, Roleira FMF..  (2020)  Epoxide containing molecules: A good or a bad drug design approach.,  201  [PMID:32526552] [10.1016/j.ejmech.2020.112327]

Source

Source(1):

• Scientific Literature