ID: ALA2028960

Max Phase: Preclinical

Molecular Formula: C38H54F7N5O7

Molecular Weight: 597.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@H](C3(C)CC3)CN2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C34H52FN5O3.2C2HF3O2/c1-32(2,3)39-31(43)34(24-8-6-5-7-9-24)16-18-40(19-17-34)30(42)26(20-23-10-12-25(35)13-11-23)38-29(41)27-21-37-28(22-36-27)33(4)14-15-33;2*3-2(4,5)1(6)7/h10-13,24,26-28,36-37H,5-9,14-22H2,1-4H3,(H,38,41)(H,39,43);2*(H,6,7)/t26-,27+,28+;;/m1../s1

Standard InChI Key:  KJLXGHFINJQIJV-UZKJHTDFSA-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: 597.82

Molecular Weight (Monoisotopic): 597.4054

AlogP: 3.69

#Rotatable Bonds: 8

Polar Surface Area: 102.57

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.34

CX Basic pKa: 8.66

CX LogP: 3.78

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.37

Np Likeness Score: -0.11

References

1. Palucki BL, Park MK, Nargund RP, Tang R, MacNeil T, Weinberg DH, Vongs A, Rosenblum CI, Doss GA, Miller RR, Stearns RA, Peng Q, Tamvakopoulos C, Van der Ploeg LH, Patchett AA..  (2005)  2-Piperazinecarboxamides as potent and selective melanocortin subtype-4 receptor agonists.,  15  (8): [PMID:15808454] [10.1016/j.bmcl.2005.02.068]

Source

Source(1):

• Scientific Literature