ID: ALA3350017

Max Phase: Preclinical

Molecular Formula: C39H66N10O11

Molecular Weight: 851.02

Molecule Type: Protein

Representations

Canonical SMILES:  CNCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C39H66N10O11/c1-22(2)15-27(43-32(53)18-42-5)36(57)47-29(17-24-10-12-25(52)13-11-24)39(60)49(6)19-33(54)44-31(21-51)38(59)45-26(9-7-8-14-40)35(56)46-28(16-23(3)4)37(58)48-30(20-50)34(41)55/h10-13,22-23,26-31,42,50-52H,7-9,14-21,40H2,1-6H3,(H2,41,55)(H,43,53)(H,44,54)(H,45,59)(H,46,56)(H,47,57)(H,48,58)/t26-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  KUZNOCOOUHNLLD-HPMAGDRPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 851.02

Molecular Weight (Monoisotopic): 850.4913

AlogP: -3.79

#Rotatable Bonds: 28

Polar Surface Area: 336.74

Molecular Species: BASE

HBA: 13

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.47

CX Basic pKa: 10.19

CX LogP: -4.85

CX LogD: -7.60

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: -0.06

References

1. Nagarajan SR, Devadas B, Zupec ME, Freeman SK, Brown DL, Lu HF, Mehta PP, Kishore NS, McWherter CA, Getman DP, Gordon JI, Sikorski JA..  (1997)  Conformationally constrained [p-(omega-aminoalkyl)phenacetyl]-L-seryl-L-lysyl dipeptide amides as potent peptidomimetic inhibitors of Candida albicans and human myristoyl-CoA:protein N-myristoyl transferase.,  40  (10): [PMID:9154965] [10.1021/jm9608671]

Source

Source(1):

• Scientific Literature