ID: ALA4554359

Max Phase: Preclinical

Molecular Formula: C40H26Cl4N4O4

Molecular Weight: 768.48

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccc2[nH]cc(C(c3c(Cl)c(Cl)c(C(c4c[nH]c5ccc(O)cc45)c4c[nH]c5ccc(O)cc45)c(Cl)c3Cl)c3c[nH]c4ccc(O)cc34)c2c1

Standard InChI:  InChI=1S/C40H26Cl4N4O4/c41-37-35(33(25-13-45-29-5-1-17(49)9-21(25)29)26-14-46-30-6-2-18(50)10-22(26)30)38(42)40(44)36(39(37)43)34(27-15-47-31-7-3-19(51)11-23(27)31)28-16-48-32-8-4-20(52)12-24(28)32/h1-16,33-34,45-52H

Standard InChI Key:  IQHCIWYARHPRJG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 768.48

Molecular Weight (Monoisotopic): 766.0708

AlogP: 11.41

#Rotatable Bonds: 6

Polar Surface Area: 144.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.95

CX Basic pKa:

CX LogP: 10.60

CX LogD: 10.58

Aromatic Rings: 9

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: 0.05

References

1. Abdu-Allah HHM, Huang ST, Chang TT, Chen CL, Wu HC, Li WS..  (2016)  Nature-inspired design of tetraindoles: Optimization of the core structure and evaluation of structure-activity relationship.,  26  (18): [PMID:27503685] [10.1016/j.bmcl.2016.07.069]

Source

Source(1):

• Scientific Literature