ID: ALA4649015

Max Phase: Preclinical

Molecular Formula: C54H68N16O2

Molecular Weight: 973.25

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(c2ccc3nc(-c4ccc5nc(CNC(=O)CCCCN6CCN(CCCCC(=O)NCc7nc8ccc(-c9nc%10ccc(N%11CCN(C)CC%11)cc%10[nH]9)cc8[nH]7)CC6)[nH]c5c4)[nH]c3c2)CC1

Standard InChI:  InChI=1S/C54H68N16O2/c1-65-19-27-69(28-20-65)39-11-15-43-47(33-39)63-53(61-43)37-9-13-41-45(31-37)59-49(57-41)35-55-51(71)7-3-5-17-67-23-25-68(26-24-67)18-6-4-8-52(72)56-36-50-58-42-14-10-38(32-46(42)60-50)54-62-44-16-12-40(34-48(44)64-54)70-29-21-66(2)22-30-70/h9-16,31-34H,3-8,17-30,35-36H2,1-2H3,(H,55,71)(H,56,72)(H,57,59)(H,58,60)(H,61,63)(H,62,64)

Standard InChI Key:  FQUSDFFQNKXARJ-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: 973.25

Molecular Weight (Monoisotopic): 972.5711

AlogP: 5.92

#Rotatable Bonds: 18

Polar Surface Area: 192.36

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 18

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 10.78

CX Basic pKa: 8.45

CX LogP: 4.47

CX LogD: 2.45

Aromatic Rings: 8

Heavy Atoms: 72

QED Weighted: 0.06

Np Likeness Score: -0.78

References

1. Koval VS, Arutyunyan AF, Salyanov VI, Kostyukov AA, Melkina OE, Zavilgelsky GB, Klimova RR, Kushch AA, Korolev SP, Agapkina YY, Gottikh MB, Vaiman AV, Rybalkina EY, Susova OY, Zhuze AL..  (2020)  DNA sequence-specific ligands. XVIII. Synthesis, physico-chemical properties; genetic, virological, and biochemical studies of fluorescent dimeric bisbenzimidazoles DBPA(n).,  28  (7): [PMID:32089391] [10.1016/j.bmc.2020.115378]

Source

Source(1):

• Scientific Literature