ID: ALA5086559

Max Phase: Preclinical

Molecular Formula: C29H32N8O3

Molecular Weight: 540.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(-c2nc3c(C(N)=O)cccc3[nH]2)ccc1N(C)c1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C

Standard InChI:  InChI=1S/C29H32N8O3/c1-16-28(39)35(2)22-15-31-29(34-27(22)37(16)18-8-5-6-9-18)36(3)21-13-12-17(14-23(21)40-4)26-32-20-11-7-10-19(25(30)38)24(20)33-26/h7,10-16,18H,5-6,8-9H2,1-4H3,(H2,30,38)(H,32,33)/t16-/m1/s1

Standard InChI Key:  SOKIJBHBGDDEGH-MRXNPFEDSA-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: 540.63

Molecular Weight (Monoisotopic): 540.2597

AlogP: 4.01

#Rotatable Bonds: 6

Polar Surface Area: 133.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.43

CX Basic pKa: 4.39

CX LogP: 3.83

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -0.70

References

1. Wang SP, Li Y, Huang SH, Wu SQ, Gao LL, Sun Q, Lin QW, Huang L, Meng LQ, Zou Y, Zhu QH, Xu YG..  (2021)  Discovery of Potent and Novel Dual PARP/BRD4 Inhibitors for Efficient Treatment of Pancreatic Cancer.,  64  (23.0): [PMID:34813314] [10.1021/acs.jmedchem.1c01535]

Source

Source(1):

• Scientific Literature