ID: ALA3350019

Max Phase: Preclinical

Molecular Formula: C39H66N10O11

Molecular Weight: 851.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=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/c1-21(2)16-27(44-32(53)13-15-41)37(58)47-29(18-24-9-11-25(52)12-10-24)36(57)43-23(5)34(55)49-31(20-51)39(60)45-26(8-6-7-14-40)35(56)46-28(17-22(3)4)38(59)48-30(19-50)33(42)54/h9-12,21-23,26-31,50-52H,6-8,13-20,40-41H2,1-5H3,(H2,42,54)(H,43,57)(H,44,53)(H,45,60)(H,46,56)(H,47,58)(H,48,59)(H,49,55)/t23-,26-,27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  DPCDDMUDJHWDFX-VGPFALITSA-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: 851.02

Molecular Weight (Monoisotopic): 850.4913

AlogP: -3.61

#Rotatable Bonds: 28

Polar Surface Area: 359.52

Molecular Species: BASE

HBA: 13

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.57

CX Basic pKa: 10.19

CX LogP: -4.73

CX LogD: -8.02

Aromatic Rings: 1

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: 0.16

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