ID: ALA3289055

Max Phase: Preclinical

Molecular Formula: C47H61N3O3

Molecular Weight: 716.02

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(-c6ccccc6)c5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C47H61N3O3/c1-30-21-24-47(42(52)49-36(41(51)53-8)27-32-15-11-9-12-16-32)26-25-45(6)35(39(47)31(30)2)19-20-38-44(5)28-33-29-48-50(34-17-13-10-14-18-34)40(33)43(3,4)37(44)22-23-46(38,45)7/h9-19,29-31,36-39H,20-28H2,1-8H3,(H,49,52)/t30-,31+,36?,37+,38-,39+,44+,45-,46-,47+/m1/s1

Standard InChI Key:  ISVMTIDLVFAGHY-QJIWFZODSA-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: 716.02

Molecular Weight (Monoisotopic): 715.4713

AlogP: 9.44

#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: 9.84

CX LogD: 9.84

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.20

Np Likeness Score: 1.23

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