1-((2R,4S,5S)-4-(4-((8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl)-1H-1,2,3-triazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA5284067

Chembl Id: CHEMBL5284067

Max Phase: Preclinical

Molecular Formula: C30H37N5O6

Molecular Weight: 563.66

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc([C@]4(O)CC[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C30H37N5O6/c1-16-13-34(28(39)31-27(16)38)26-12-23(24(15-36)41-26)35-14-25(32-33-35)30(40)10-8-22-21-5-3-17-11-18(37)4-6-19(17)20(21)7-9-29(22,30)2/h4,6,11,13-14,20-24,26,36-37,40H,3,5,7-10,12,15H2,1-2H3,(H,31,38,39)/t20-,21-,22+,23+,24-,26-,29+,30-/m1/s1

Standard InChI Key:  GKOVXLVDJBRODQ-SWJDIWENSA-N

Alternative Forms

1. Parent:

   

   ALA5284067

   ---

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: 563.66

Molecular Weight (Monoisotopic): 563.2744

AlogP: 2.41

#Rotatable Bonds: 4

Polar Surface Area: 155.49

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 1.07

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