ID: ALA3289058

Max Phase: Preclinical

Molecular Formula: C47H60FN3O3

Molecular Weight: 734.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)C(Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)Cc5cnn(-c6ccc(F)cc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C47H60FN3O3/c1-29-20-23-47(42(53)50-36(41(52)54-8)26-31-12-10-9-11-13-31)25-24-45(6)35(39(47)30(29)2)18-19-38-44(5)27-32-28-49-51(34-16-14-33(48)15-17-34)40(32)43(3,4)37(44)21-22-46(38,45)7/h9-18,28-30,36-39H,19-27H2,1-8H3,(H,50,53)/t29-,30+,36?,37+,38-,39+,44+,45-,46-,47+/m1/s1

Standard InChI Key:  CKJCOHZMHCHGID-BZKHJWIMSA-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: 734.01

Molecular Weight (Monoisotopic): 733.4619

AlogP: 9.58

#Rotatable Bonds: 6

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.65

CX Basic pKa: 1.87

CX LogP: 9.98

CX LogD: 9.98

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.20

Np Likeness Score: 1.05

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]

Source

Source(1):

• Scientific Literature