ID: ALA305615

Max Phase: Preclinical

Molecular Formula: C29H31N3O2

Molecular Weight: 453.59

Molecule Type: Small molecule

Representations

Synonyms (1): CGP-49941
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(C)[C@H](Cc2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)c1

Standard InChI:  InChI=1S/C29H31N3O2/c1-20-15-21(2)17-24(16-20)29(34)32(3)27(18-22-9-5-4-6-10-22)28(33)30-14-13-23-19-31-26-12-8-7-11-25(23)26/h4-12,15-17,19,27,31H,13-14,18H2,1-3H3,(H,30,33)/t27-/m1/s1

Standard InChI Key:  YYORXFZSDAHEEC-HHHXNRCGSA-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: 453.59

Molecular Weight (Monoisotopic): 453.2416

AlogP: 4.83

#Rotatable Bonds: 8

Polar Surface Area: 65.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.53

References

1. Fruh T, Saika H, Svensson L, Pitterna T, Sakaki J, Okada T, Urade Y, Oda K, Fujitani Y, Takimoto M, Yamamura T, Inui T, Makatani M, Umemura I, Teno N, Toh H, Hayakawa K, Murata T.  (1996)  IRL 2500: A potent ETB selective endothelin antagonist,  6  (19): [10.1016/0960-894X(96)00421-0]

Source

Source(1):

• Scientific Literature