ID: ALA4290796

Max Phase: Preclinical

Molecular Formula: C54H51N7O7

Molecular Weight: 910.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)c(OC)c2)n1)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C54H51N7O7/c1-4-31(2)48(54(66)68-30-32-14-6-5-7-15-32)61-53(65)44(25-35-29-56-41-20-12-9-17-37(35)41)60-51(63)43(24-34-28-55-40-19-11-8-16-36(34)40)59-52(64)45-27-39-38-18-10-13-21-42(38)57-50(39)49(58-45)33-22-23-46(62)47(26-33)67-3/h5-23,26-29,31,43-44,48,55-57,62H,4,24-25,30H2,1-3H3,(H,59,64)(H,60,63)(H,61,65)/t31-,43-,44-,48-/m0/s1

Standard InChI Key:  DVRHRZPXVRWHSP-HUMNQUQBSA-N

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

Properties

Molecular Weight: 910.04

Molecular Weight (Monoisotopic): 909.3850

AlogP: 8.40

#Rotatable Bonds: 17

Polar Surface Area: 203.32

Molecular Species: NEUTRAL

HBA: 8

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.52

CX Basic pKa: 1.58

CX LogP: 8.59

CX LogD: 8.59

Aromatic Rings: 9

Heavy Atoms: 68

QED Weighted: 0.04

Np Likeness Score: -0.02

References

1. Kumar S, Singh A, Kumar K, Kumar V..  (2017)  Recent insights into synthetic β-carbolines with anti-cancer activities.,  142  [PMID:28583770] [10.1016/j.ejmech.2017.05.059]

2. Aaghaz S, Sharma K, Jain R, Kamal A..  (2021)  β-Carbolines as potential anticancer agents.,  216  [PMID:33684825] [10.1016/j.ejmech.2021.113321]

3. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature