ID: ALA3349028

Max Phase: Preclinical

Molecular Formula: C29H39N3O5

Molecular Weight: 491.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1CCCC[C@@H]1OC(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](CO)Cc1ccccc1.O

Standard InChI:  InChI=1S/C29H37N3O4.H2O/c1-20-10-6-9-15-26(20)36-28(35)32-29(2,17-22-18-30-25-14-8-7-13-24(22)25)27(34)31-23(19-33)16-21-11-4-3-5-12-21;/h3-5,7-8,11-14,18,20,23,26,30,33H,6,9-10,15-17,19H2,1-2H3,(H,31,34)(H,32,35);1H2/t20-,23-,26-,29+;/m0./s1

Standard InChI Key:  ABZVZPIJQNLYSC-DSYLAKNMSA-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: 491.63

Molecular Weight (Monoisotopic): 491.2784

AlogP: 4.49

#Rotatable Bonds: 9

Polar Surface Area: 103.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.54

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: 0.08

References

1. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

2. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

3. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

4. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

5. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

6. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

7. Boden PR, Higginbottom M, Hill DR, Horwell DC, Hughes J, Rees DC, Roberts E, Singh L, Suman-Chauhan N, Woodruff GN..  (1993)  Cholecystokinin dipeptoid antagonists: design, synthesis, and anxiolytic profile of some novel CCK-A and CCK-B selective and "mixed" CCK-A/CCK-B antagonists.,  36  (5): [PMID:7684452] [10.1021/jm00057a005]

Source

Source(1):

• Scientific Literature