ID: ALA5278769

Max Phase: Preclinical

Molecular Formula: C32H51N3O3

Molecular Weight: 525.78

Representations

Canonical SMILES:  CC(=O)OC1CC[C@@]2(C)C(C1)/C(=C1/C(=O)NN=C1N)C[C@H]1[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C32H51N3O3/c1-18(2)8-7-9-19(3)24-10-11-25-22-17-23(28-29(33)34-35-30(28)37)27-16-21(38-20(4)36)12-14-32(27,6)26(22)13-15-31(24,25)5/h18-19,21-22,24-27H,7-17H2,1-6H3,(H2,33,34)(H,35,37)/b28-23+/t19-,21?,22+,24-,25+,26+,27?,31-,32-/m1/s1

Standard InChI Key:  LIRYVGLHUMICJA-CKBVUIRDSA-N

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

Properties

Molecular Weight: 525.78

Molecular Weight (Monoisotopic): 525.3930

AlogP: 6.35

#Rotatable Bonds: 6

Polar Surface Area: 93.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.98

CX Basic pKa: 1.56

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 1.72

References

1. Zhao Z, Dai X, Li C, Wang X, Tian J, Feng Y, Xie J, Ma C, Nie Z, Fan P, Qian M, He X, Wu S, Zhang Y, Zheng X..  (2020)  Pyrazolone structural motif in medicinal chemistry: Retrospect and prospect.,  186  [PMID:31761383] [10.1016/j.ejmech.2019.111893]

Source

Source(1):

• Scientific Literature