ID: ALA3249710

Max Phase: Preclinical

Molecular Formula: C19H25N3O2S

Molecular Weight: 359.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4/C(=N\NC(N)=S)C[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C19H25N3O2S/c1-19-7-6-12-11-3-2-10(23)8-14(11)16(21-22-18(20)25)9-13(12)15(19)4-5-17(19)24/h2-3,8,12-13,15,17,23-24H,4-7,9H2,1H3,(H3,20,22,25)/b21-16-/t12-,13-,15+,17+,19+/m1/s1

Standard InChI Key:  OHPHOQINRQSYMR-DWAAWQFZSA-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: 359.50

Molecular Weight (Monoisotopic): 359.1667

AlogP: 2.60

#Rotatable Bonds: 1

Polar Surface Area: 90.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.44

CX Basic pKa: 2.07

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: 1.17

References

1. Clark ER, Omar AM, Prestwich G..  (1977)  Potential steroidal antiestrogens.,  20  (8): [PMID:894681] [10.1021/jm00218a022]

Source

Source(1):

• Scientific Literature