1-(6-(1-(2-(benzo[d][1,3]dioxol-5-yl)-N-cyclopropylacetamido)-2-(benzylamino)-2-oxoethyl)naphthalen-2-yl)9-(2,5-dioxopyrrolidin-1-yl)nonanedioate

ID: ALA2205121

Chembl Id: CHEMBL2205121

PubChem CID: 71450481

Max Phase: Preclinical

Molecular Formula: C44H45N3O10

Molecular Weight: 775.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCC(=O)ON1C(=O)CCC1=O)Oc1ccc2cc(C(C(=O)NCc3ccccc3)N(C(=O)Cc3ccc4c(c3)OCO4)C3CC3)ccc2c1

Standard InChI:  InChI=1S/C44H45N3O10/c48-38-21-22-39(49)47(38)57-42(52)12-8-3-1-2-7-11-41(51)56-35-19-16-31-25-33(15-14-32(31)26-35)43(44(53)45-27-29-9-5-4-6-10-29)46(34-17-18-34)40(50)24-30-13-20-36-37(23-30)55-28-54-36/h4-6,9-10,13-16,19-20,23,25-26,34,43H,1-3,7-8,11-12,17-18,21-22,24,27-28H2,(H,45,53)

Standard InChI Key:  VGEVTHYSFSIBAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2205121

   1-O-[6-[1-[[2-(1,3-benzodioxol-5-yl)acetyl]-cyclopropylamino]-2-(benzylamino)-2-oxoethyl]naphthalen-2-yl] 9-O-(2,5-dioxopyrrolidin-1-yl) nonanedioate

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: 775.85

Molecular Weight (Monoisotopic): 775.3105

AlogP: 6.40

#Rotatable Bonds: 18

Polar Surface Area: 157.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.76

CX Basic pKa: ┄

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.05

Np Likeness Score: -0.59

References

1. Kravchenko VV, Gloeckner C, Stowe GN, Kang YJ, Tobias PS, Mathison JC, Ulevitch RJ, Kaufmann GF, Janda KD..  (2012)  The use of small molecule probes to study spatially separated stimulus-induced signaling pathways.,  22  (5): [PMID:22300658] [10.1016/j.bmcl.2012.01.024]

Source

Source(1):

• Scientific Literature