ID: ALA5275551

Max Phase: Preclinical

Molecular Formula: C45H41N3O2

Molecular Weight: 655.84

Representations

Canonical SMILES:  Cc1ccccc1/C=C1\CN(/C=C/c2ccccc2)C[C@]2(C1=O)[C@H](c1ccccc1C)[C@@H](Cc1ccccc1)N[C@]21C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C45H41N3O2/c1-31-15-9-11-21-35(31)28-36-29-48(26-25-33-17-5-3-6-18-33)30-44(42(36)49)41(37-22-12-10-16-32(37)2)40(27-34-19-7-4-8-20-34)47-45(44)38-23-13-14-24-39(38)46-43(45)50/h3-26,28,40-41,47H,27,29-30H2,1-2H3,(H,46,50)/b26-25+,36-28+/t40-,41-,44-,45-/m1/s1

Standard InChI Key:  PHJYUXIEJRTEFA-JNMNOABWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 655.84

Molecular Weight (Monoisotopic): 655.3199

AlogP: 8.07

#Rotatable Bonds: 6

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.50

CX Basic pKa: 8.32

CX LogP: 9.56

CX LogD: 8.58

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: 0.18

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature