ID: ALA2114379

Max Phase: Preclinical

Molecular Formula: C35H39Cl2N3O6

Molecular Weight: 668.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O

Standard InChI:  InChI=1S/C35H39Cl2N3O6/c1-35(17-23-18-38-28-5-3-2-4-26(23)28,39-34(44)46-31-21-11-19-10-20(13-21)14-22(31)12-19)33(43)40-9-8-25(16-29(40)32(41)42)45-30-7-6-24(36)15-27(30)37/h2-7,15,18-22,25,29,31,38H,8-14,16-17H2,1H3,(H,39,44)(H,41,42)/t19?,20?,21?,22?,25-,29-,31?,35+/m1/s1

Standard InChI Key:  IDKSGHOHJZZRDZ-XNYGLBMGSA-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: 668.62

Molecular Weight (Monoisotopic): 667.2216

AlogP: 6.85

#Rotatable Bonds: 8

Polar Surface Area: 120.96

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.79

CX Basic pKa:

CX LogP: 6.41

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: -0.25

References

1. Bellier B, Da Nascimento S, Meudal H, Gincel E, Roques BP, Garbay C..  (1998)  Novel constrained CCK-B dipeptoid antagonists derived from pipecolic acid.,  8  (11): [PMID:9871777] [10.1016/s0960-894x(98)00231-5]

Source

Source(1):

• Scientific Literature