ID: ALA501378

Max Phase: Preclinical

Molecular Formula: C44H67N9O10

Molecular Weight: 882.07

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)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](Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C44H67N9O10/c1-26(2)20-32(48-37(55)24-46)41(59)51-34(22-29-14-8-6-9-15-29)40(58)47-28(5)38(56)53-36(25-54)43(61)49-31(18-12-13-19-45)39(57)50-33(21-27(3)4)42(60)52-35(44(62)63)23-30-16-10-7-11-17-30/h6-11,14-17,26-28,31-36,54H,12-13,18-25,45-46H2,1-5H3,(H,47,58)(H,48,55)(H,49,61)(H,50,57)(H,51,59)(H,52,60)(H,53,56)(H,62,63)/t28-,31-,32-,33-,34-,35-,36-/m0/s1

Standard InChI Key:  CVRDYQJUBHKVFT-XRSSCVGRSA-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: 882.07

Molecular Weight (Monoisotopic): 881.5011

AlogP: -0.86

#Rotatable Bonds: 28

Polar Surface Area: 313.27

Molecular Species: ZWITTERION

HBA: 11

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.99

CX Basic pKa: 10.19

CX LogP: -2.58

CX LogD: -3.09

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.11

References

1. Wu J, Tao Y, Zhang M, Howard MH, Gutteridge S, Ding J..  (2007)  Crystal structures of Saccharomyces cerevisiae N-myristoyltransferase with bound myristoyl-CoA and inhibitors reveal the functional roles of the N-terminal region.,  282  (30): [PMID:17513302] [10.1074/jbc.m702696200]

Source

Source(1):

• Scientific Literature