ID: ALA3937406

Max Phase: Preclinical

Molecular Formula: C28H32N2O3

Molecular Weight: 444.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C

Standard InChI:  InChI=1S/C28H32N2O3/c1-4-12-28(33)13-11-22-21-10-7-18-15-19(26(32)30-23-6-5-14-29-17(23)2)8-9-20(18)25(21)24(31)16-27(22,28)3/h5-6,8-9,14-15,21-22,24-25,31,33H,7,10-11,13,16H2,1-3H3,(H,30,32)/t21-,22-,24-,25+,27-,28-/m0/s1

Standard InChI Key:  YIYAJJJRXKGJPB-FQMQIHGHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.58

Molecular Weight (Monoisotopic): 444.2413

AlogP: 4.22

#Rotatable Bonds: 2

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 5.20

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: 0.69

References

1. Jin Z, Lin H, Srinivasan S, Nwachukwu JC, Bruno N, Griffin PR, Nettles KW, Kamenecka TM..  (2017)  Synthesis of novel steroidal agonists, partial agonists, and antagonists for the glucocorticoid receptor.,  27  (2): [PMID:27919657] [10.1016/j.bmcl.2016.11.007]

Source

Source(1):

• Scientific Literature