ID: ALA3808568

Max Phase: Preclinical

Molecular Formula: C48H66N8O9

Molecular Weight: 899.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C48H66N8O9/c1-5-30(4)41-46(63)52-40(29(2)3)48(65)56-26-11-15-36(56)44(61)51-35(28-32-19-21-33(57)22-20-32)43(60)50-34(27-31-13-7-6-8-14-31)42(59)49-23-9-18-39(58)54-24-12-17-38(54)47(64)55-25-10-16-37(55)45(62)53-41/h6-8,13-14,19-22,29-30,34-38,40-41,57H,5,9-12,15-18,23-28H2,1-4H3,(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,62)/t30-,34-,35-,36-,37-,38-,40-,41-/m0/s1

Standard InChI Key:  UHSKQKSHOFYQEY-DJDIYXBKSA-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: 899.10

Molecular Weight (Monoisotopic): 898.4953

AlogP: 1.70

#Rotatable Bonds: 7

Polar Surface Area: 226.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.24

Np Likeness Score: 0.74

References

1. Brindisi M, Maramai S, Brogi S, Fanigliulo E, Butini S, Guarino E, Casagni A, Lamponi S, Bonechi C, Nathwani SM, Finetti F, Ragonese F, Arcidiacono P, Campiglia P, Valenti S, Novellino E, Spaccapelo R, Morbidelli L, Zisterer DM, Williams CD, Donati A, Baldari C, Campiani G, Ulivieri C, Gemma S..  (2016)  Development of novel cyclic peptides as pro-apoptotic agents.,  117  [PMID:27150036] [10.1016/j.ejmech.2016.04.001]

Source

Source(1):

• Scientific Literature