ID: ALA4515620

Max Phase: Preclinical

Molecular Formula: C46H64N4O2

Molecular Weight: 705.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ncn(C)c3C(=O)NC[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C

Standard InChI:  InChI=1S/C46H64N4O2/c1-29(2)31-12-16-35-33(24-31)14-18-37-43(5,20-10-22-45(35,37)7)26-47-41(51)39-40(50(9)28-49-39)42(52)48-27-44(6)21-11-23-46(8)36-17-13-32(30(3)4)25-34(36)15-19-38(44)46/h12-13,16-17,24-25,28-30,37-38H,10-11,14-15,18-23,26-27H2,1-9H3,(H,47,51)(H,48,52)/t37-,38-,43-,44-,45+,46+/m0/s1

Standard InChI Key:  IASVMPXJQUOUEV-FGFPVNBJSA-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: 705.04

Molecular Weight (Monoisotopic): 704.5029

AlogP: 9.55

#Rotatable Bonds: 8

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.28

CX Basic pKa: 1.86

CX LogP: 10.12

CX LogD: 10.12

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.25

Np Likeness Score: 0.30

References

1. Zhao F, Lu W, Su F, Xu L, Jiang D, Sun X, Shi J, Zhou M, Lin F, Cao F..  (2018)  Synthesis and potential antineoplastic activity of dehydroabietylamine imidazole derivatives.,  9  (12): [PMID:30746067] [10.1039/C8MD00487K]

Source

Source(1):

• Scientific Literature