1-allyl-3-[N-[3-[4-[3-[[N-(allylcarbamoyl)carbamimidoyl]amino]propylamino]butylamino]propyl]carbamimidoyl]urea

ID: ALA4444240

Chembl Id: CHEMBL4444240

PubChem CID: 155516893

Max Phase: Preclinical

Molecular Formula: C20H40N10O2

Molecular Weight: 452.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCNC(=O)NC(=N)NCCCNCCCCNCCCNC(=N)NC(=O)NCC=C

Standard InChI:  InChI=1S/C20H40N10O2/c1-3-9-27-19(31)29-17(21)25-15-7-13-23-11-5-6-12-24-14-8-16-26-18(22)30-20(32)28-10-4-2/h3-4,23-24H,1-2,5-16H2,(H4,21,25,27,29,31)(H4,22,26,28,30,32)

Standard InChI Key:  MDITVWZAEHKZQE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444240

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 452.61

Molecular Weight (Monoisotopic): 452.3336

AlogP: -0.25

#Rotatable Bonds: 17

Polar Surface Area: 178.08

Molecular Species: BASE

HBA: 6

HBD: 10

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.08

CX Basic pKa: 10.37

CX LogP: -1.35

CX LogD: -9.92

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.06

Np Likeness Score: -0.32

References

1. Magri A, Mokrane O, Lauder K, Patel AH, Castagnolo D..  (2019)  Synthesis, biological evaluation and mode of action studies of novel amidinourea inhibitors of hepatitis C virus (HCV).,  29  (5): [PMID:30661824] [10.1016/j.bmcl.2019.01.008]

Source

Source(1):

• Scientific Literature