ID: ALA3289052

Max Phase: Preclinical

Molecular Formula: C37H50N2O2

Molecular Weight: 554.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C37H50N2O2/c1-23-15-18-37(32(40)41)20-19-35(6)27(30(37)24(23)2)13-14-29-34(5)21-25-22-38-39(26-11-9-8-10-12-26)31(25)33(3,4)28(34)16-17-36(29,35)7/h8-13,22-24,28-30H,14-21H2,1-7H3,(H,40,41)/t23-,24+,28+,29-,30+,34+,35-,36-,37+/m1/s1

Standard InChI Key:  MBYAFPKKKLCLSY-UFAINODJSA-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: 554.82

Molecular Weight (Monoisotopic): 554.3872

AlogP: 8.63

#Rotatable Bonds: 2

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.72

CX Basic pKa: 1.83

CX LogP: 8.58

CX LogD: 5.95

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 1.81

References

1. Fu HJ, Zhou YR, Bao BH, Jia MX, Zhao Y, Zhang L, Li JX, He HL, Zhou XM..  (2014)  Tryptophan hydroxylase 1 (Tph-1)-targeted bone anabolic agents for osteoporosis.,  57  (11): [PMID:24844139] [10.1021/jm5002293]

2. Sun L, Li B, Su X, Chen G, Li Y, Yu L, Li L, Wei W..  (2017)  An Ursolic Acid Derived Small Molecule Triggers Cancer Cell Death through Hyperstimulation of Macropinocytosis.,  60  (15): [PMID:28678485] [10.1021/acs.jmedchem.7b00592]

Source

Source(1):

• Scientific Literature