ID: ALA2147229

Max Phase: Preclinical

Molecular Formula: C42H73N13O15

Molecular Weight: 1000.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CCCCNC(=O)OCC=CCOC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C42H73N13O15/c1-22(33(46)59)49-36(62)27-14-6-9-17-47-41(67)69-19-11-12-20-70-42(68)48-18-10-7-15-28(51-35(61)26(44)13-5-8-16-43)37(63)53-29(21-30(45)58)38(64)55-31(24(3)56)39(65)50-23(2)34(60)54-32(25(4)57)40(66)52-27/h11-12,22-29,31-32,56-57H,5-10,13-21,43-44H2,1-4H3,(H2,45,58)(H2,46,59)(H,47,67)(H,48,68)(H,49,62)(H,50,65)(H,51,61)(H,52,66)(H,53,63)(H,54,60)(H,55,64)/t22-,23-,24+,25+,26-,27-,28-,29-,31-,32-/m0/s1

Standard InChI Key:  AXAFKJUVOMSQII-JEPVBXMOSA-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: 1000.12

Molecular Weight (Monoisotopic): 999.5349

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kowalczyk R, Brimble MA, Callon KE, Watson M, Cornish J..  (2012)  How to blast osteoblasts? Novel dicarba analogues of amylin-(1-8) to treat osteoporosis.,  20  (20): [PMID:22998786] [10.1016/j.bmc.2012.08.053]

2. Kowalczyk R, Brimble MA, Callon KE, Watson M, Cornish J..  (2012)  How to blast osteoblasts? Novel dicarba analogues of amylin-(1-8) to treat osteoporosis.,  20  (20): [PMID:22998786] [10.1016/j.bmc.2012.08.053]

Source

Source(1):

• Scientific Literature