ID: ALA42465

Max Phase: Preclinical

Molecular Formula: C36H49F9N6O16

Molecular Weight: 650.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O[C@H](C(=O)O)[C@@H](C)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C30H46N6O10.3C2HF3O2/c1-16(2)14-23(26(40)36-13-5-7-22(36)29(44)46-24(17(3)37)27(41)42)45-28(43)21(15-18-8-10-19(38)11-9-18)35-25(39)20(31)6-4-12-34-30(32)33;3*3-2(4,5)1(6)7/h8-11,16-17,20-24,37-38H,4-7,12-15,31H2,1-3H3,(H,35,39)(H,41,42)(H4,32,33,34);3*(H,6,7)/t17-,20+,21+,22+,23+,24+;;;/m1.../s1

Standard InChI Key:  JMEIAVOCFKTBON-CYJRPGJMSA-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: 650.73

Molecular Weight (Monoisotopic): 650.3275

AlogP: -0.87

#Rotatable Bonds: 17

Polar Surface Area: 270.19

Molecular Species: ZWITTERION

HBA: 11

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.46

CX Basic pKa: 11.24

CX LogP: -1.79

CX LogD: -2.38

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: 0.73

References

1. Scherkenbeck J, Plant A, Stieber F, Lösel P, Dyker H..  (2002)  Syntheses of depsipeptide analogues of the insect neuropeptide proctolin.,  12  (12): [PMID:12039577] [10.1016/s0960-894x(02)00214-7]

Source

Source(1):

• Scientific Literature