ID: ALA2147138

Max Phase: Preclinical

Molecular Formula: C33H55N11O10

Molecular Weight: 765.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)[C@@H]1CC=CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O

Standard InChI:  InChI=1S/C33H55N11O10/c1-16(26(37)47)38-29(50)20-10-4-5-11-21(40-28(49)19(35)9-6-7-13-34)30(51)42-22(15-24(36)46)33(54)44-14-8-12-23(44)31(52)39-17(2)27(48)43-25(18(3)45)32(53)41-20/h4-5,16-23,25,45H,6-15,34-35H2,1-3H3,(H2,36,46)(H2,37,47)(H,38,50)(H,39,52)(H,40,49)(H,41,53)(H,42,51)(H,43,48)/t16-,17-,18+,19-,20-,21-,22-,23-,25-/m0/s1

Standard InChI Key:  VYNXDUILZBYCBG-RINJQUNASA-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: 765.87

Molecular Weight (Monoisotopic): 765.4133

AlogP: -5.53

#Rotatable Bonds: 12

Polar Surface Area: 353.36

Molecular Species: BASE

HBA: 12

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 15

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.40

CX Basic pKa: 10.19

CX LogP: -7.08

CX LogD: -10.27

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.94

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