ID: ALA2204933

Max Phase: Preclinical

Molecular Formula: C23H19FN6O

Molecular Weight: 414.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc([C@@H]2N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1

Standard InChI:  InChI=1S/C23H19FN6O/c1-12-26-23(30-31-12)21-20-16(15-4-2-3-5-17(15)27-20)10-18(28-21)22-25-11-19(29-22)13-6-8-14(24)9-7-13/h2-9,11,18,21,27-28H,10H2,1H3,(H,25,29)/t18-,21-/m1/s1

Standard InChI Key:  RMUNXROCBCEXAA-WIYYLYMNSA-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: 414.44

Molecular Weight (Monoisotopic): 414.1604

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 95.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa: 5.13

CX LogP: 4.03

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.83

References

1. He S, Ye Z, Truong Q, Shah S, Du W, Guo L, Dobbelaar PH, Lai Z, Liu J, Jian T, Qi H, Bakshi RK, Hong Q, Dellureficio J, Pasternak A, Feng Z, deJesus R, Yang L, Reibarkh M, Bradley SA, Holmes MA, Ball RG, Ruck RT, Huffman MA, Wong F, Samuel K, Reddy VB, Mitelman S, Tong SX, Chicchi GG, Tsao KL, Trusca D, Wu M, Shao Q, Trujillo ME, Eiermann GJ, Li C, Zhang BB, Howard AD, Zhou YP, Nargund RP, Hagmann WK..  (2012)  The Discovery of MK-4256, a Potent SSTR3 Antagonist as a Potential Treatment of Type 2 Diabetes.,  3  (6): [PMID:24900499] [10.1021/ml300063m]

Source

Source(1):

• Scientific Literature