ID: ALA4210194

Max Phase: Preclinical

Molecular Formula: C29H37N3O4

Molecular Weight: 491.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccc(O)cc21

Standard InChI:  InChI=1S/C29H37N3O4/c1-4-16-15-32-10-8-20-22(14-26(35-2)29(36-3)28(20)34)25(32)12-17(16)11-24-27-19(7-9-30-24)21-13-18(33)5-6-23(21)31-27/h5-6,13-14,16-17,24-25,30-31,33-34H,4,7-12,15H2,1-3H3/t16-,17-,24+,25-/m0/s1

Standard InChI Key:  JADUWZPLKKHMGW-SBWJZRSDSA-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: 491.63

Molecular Weight (Monoisotopic): 491.2784

AlogP: 4.82

#Rotatable Bonds: 5

Polar Surface Area: 89.98

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.65

CX Basic pKa: 9.12

CX LogP: 3.53

CX LogD: 1.46

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: 1.44

References

1. Takeuchi M, Saito Y, Goto M, Miyake K, Newman DJ, O'Keefe BR, Lee KH, Nakagawa-Goto K..  (2018)  Antiproliferative Alkaloids from Alangium longiflorum, an Endangered Tropical Plant Species.,  81  (8): [PMID:30106296] [10.1021/acs.jnatprod.8b00411]

Source

Source(1):

• Scientific Literature