ID: ALA4280155

Max Phase: Preclinical

Molecular Formula: C51H45N7O8

Molecular Weight: 883.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)OCc3ccccc3)cc3c2[nH]c2ccccc23)ccc1O

Standard InChI:  InChI=1S/C51H45N7O8/c1-65-45-23-30(19-20-44(45)60)46-47-36(35-15-7-10-18-39(35)54-47)24-42(55-46)50(63)57-40(21-31-25-52-37-16-8-5-13-33(31)37)48(61)56-41(22-32-26-53-38-17-9-6-14-34(32)38)49(62)58-43(27-59)51(64)66-28-29-11-3-2-4-12-29/h2-20,23-26,40-41,43,52-54,59-60H,21-22,27-28H2,1H3,(H,56,61)(H,57,63)(H,58,62)/t40-,41-,43-/m0/s1

Standard InChI Key:  DVYPFWWNZMBAHV-HMWSTLFVSA-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: 883.96

Molecular Weight (Monoisotopic): 883.3330

AlogP: 6.35

#Rotatable Bonds: 16

Polar Surface Area: 223.55

Molecular Species: NEUTRAL

HBA: 9

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 9.52

CX Basic pKa: 1.58

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 9

Heavy Atoms: 66

QED Weighted: 0.05

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]

Source

Source(1):

• Scientific Literature