SID85272420

ID: ALA1727624

Chembl Id: CHEMBL1727624

PubChem CID: 44246582

Max Phase: Preclinical

Molecular Formula: C31H53N7

Molecular Weight: 523.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C31H53N7/c1-5-7-17-36-29(19-25-13-9-8-10-14-25)23-38(31(36)33)27(12-6-2)21-35-16-11-15-26(35)22-37-28(18-24(3)4)20-34-30(37)32/h8-10,13-14,24,26-29,33H,5-7,11-12,15-23H2,1-4H3,(H2,32,34)/t26-,27-,28+,29+/m0/s1

Standard InChI Key:  NBEOOUAVQBBNHY-QUAHOIDUSA-N

Alternative Forms

1. Parent:

   

   ALA1727624

   (5R)-1-[[(2S)-1-[(2S)-2-[(4R)-2-azanylidene-3-butyl-4-(phenylmethyl)imidazolidin-1-yl]pentyl]pyrrolidin-2-yl]methyl]-5-(2-methylpropyl)-4,5-dihydroimidazol-2-amine

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

Calculated Properties

Molecular Weight: 523.81

Molecular Weight (Monoisotopic): 523.4362

AlogP: 4.63

#Rotatable Bonds: 14

Polar Surface Area: 75.19

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 12.10

CX LogP: 5.79

CX LogD: 0.02

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: -0.22

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays