ID: ALA5201258

Max Phase: Preclinical

Molecular Formula: C30H47N3O3

Molecular Weight: 497.72

Representations

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CCC1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)n1c(=O)n(C)c(=O)n13

Standard InChI:  InChI=1S/C30H47N3O3/c1-19(2)8-7-9-20(3)22-10-11-23-27(22,4)14-13-24-28(5)15-12-21(34)18-29(28)16-17-30(23,24)33-26(36)31(6)25(35)32(29)33/h16-17,19-24,34H,7-15,18H2,1-6H3/t20-,21+,22-,23-,24?,27-,28-,29-,30+/m1/s1

Standard InChI Key:  JSGDDTNEBHLDPF-OSUFGNAPSA-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: 497.72

Molecular Weight (Monoisotopic): 497.3617

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 69.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.60

Np Likeness Score: 1.73

References

1. Khazan N, Kim KK, Hansen JN, Singh NA, Moore T, Snyder CWA, Pandita R, Strawderman M, Fujihara M, Takamura Y, Jian Y, Battaglia N, Yano N, Teramoto Y, Arnold LA, Hopson R, Kishor K, Nayak S, Ojha D, Sharon A, Ashton JM, Wang J, Milano MT, Miyamoto H, Linehan DC, Gerber SA, Kawar N, Singh AP, Tabdanov ED, Dokholyan NV, Kakuta H, Jurutka PW, Schor NF, Rowswell-Turner RB, Singh RK, Moore RG..  (2022)  Identification of a Vitamin-D Receptor Antagonist, MeTC7, which Inhibits the Growth of Xenograft and Transgenic Tumors In Vivo.,  65  (8.0): [PMID:35404047] [10.1021/acs.jmedchem.1c01878]

Source

Source(1):

• Scientific Literature