ID: ALA3782021

Max Phase: Preclinical

Molecular Formula: C49H57N5O4

Molecular Weight: 780.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC[C@]1(Cc2ccccc2)NC=C([C@@]2(Cc3ccccc3)NC=C([C@]3(CCCN)NC=C([C@@]4(CC(C)C)NC=C(Cc5ccccc5)C4=O)C3=O)C2=O)C1=O

Standard InChI:  InChI=1S/C49H57N5O4/c1-33(2)21-23-46(27-36-17-10-6-11-18-36)43(56)39(30-51-46)49(28-37-19-12-7-13-20-37)45(58)40(31-54-49)47(22-14-24-50)44(57)41(32-53-47)48(26-34(3)4)42(55)38(29-52-48)25-35-15-8-5-9-16-35/h5-13,15-20,29-34,51-54H,14,21-28,50H2,1-4H3/t46-,47+,48-,49-/m1/s1

Standard InChI Key:  OJAXFIGABSTFEW-XDFNOTDQSA-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: 780.03

Molecular Weight (Monoisotopic): 779.4411

AlogP: 6.12

#Rotatable Bonds: 17

Polar Surface Area: 142.42

Molecular Species: BASE

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 9.40

CX LogP: 8.57

CX LogD: 6.61

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: 0.28

References

1. Fridén-Saxin M, Seifert T, Malo M, da Silva Andersson K, Pemberton N, Dyrager C, Friberg A, Dahlén K, Wallén EA, Grøtli M, Luthman K..  (2016)  Chroman-4-one and chromone based somatostatin β-turn mimetics.,  114  [PMID:26974375] [10.1016/j.ejmech.2016.02.046]

Source

Source(1):

• Scientific Literature