ID: ALA307192

Max Phase: Preclinical

Molecular Formula: C22H36N4O5

Molecular Weight: 436.55

Molecule Type: Small molecule

Representations

Synonyms (1): Ro-32-3555
Synonyms from Alternative Forms(1):

Canonical SMILES:  CN1C(=O)N(C[C@@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C

Standard InChI:  InChI=1S/C22H36N4O5/c1-22(2)20(29)26(21(30)24(22)3)14-17(18(27)23-31)16(13-15-9-5-6-10-15)19(28)25-11-7-4-8-12-25/h15-17,31H,4-14H2,1-3H3,(H,23,27)/t16-,17-/m1/s1

Standard InChI Key:  GFUITADOEPNRML-IAGOWNOFSA-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: 436.55

Molecular Weight (Monoisotopic): 436.2686

AlogP: 1.99

#Rotatable Bonds: 7

Polar Surface Area: 110.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.85

CX Basic pKa: 0.22

CX LogP: 1.21

CX LogD: 1.19

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.28

References

1. Broadhurst M, Brown P, Lawton G, Ballantyne N, Borkakoti N, Bottomley K, Cooper M, Eatherton A, Kilford I, Malsher P, Nixon J, Lewis E, Sutton B, Johnson W.  (1997)  Design and synthesis of the cartilage protective agent (CPA, Ro32-3555),  7  (17): [10.1016/S0960-894X(97)00416-2]

Source

Source(1):

• Scientific Literature