ID: ALA3349407

Max Phase: Preclinical

Molecular Formula: C49H68N12O8

Molecular Weight: 953.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI:  InChI=1S/C49H68N12O8/c1-29(2)18-36(42(62)24-43(63)56-38(19-30(3)4)45(65)58-37(44(51)64)20-31-12-7-5-8-13-31)57-47(67)40(23-34-26-53-28-55-34)59-46(66)39(21-32-14-9-6-10-15-32)60-48(68)41-16-11-17-61(41)49(69)35(50)22-33-25-52-27-54-33/h5-10,12-15,25-30,35-42,62H,11,16-24,50H2,1-4H3,(H2,51,64)(H,52,54)(H,53,55)(H,56,63)(H,57,67)(H,58,65)(H,59,66)(H,60,68)/t35-,36-,37-,38-,39-,40-,41-,42?/m0/s1

Standard InChI Key:  ODUCLFWAICXWKU-CGPBGQDFSA-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: 953.16

Molecular Weight (Monoisotopic): 952.5283

AlogP: 0.47

#Rotatable Bonds: 26

Polar Surface Area: 312.51

Molecular Species: NEUTRAL

HBA: 11

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.69

CX Basic pKa: 7.51

CX LogP: 0.08

CX LogD: -0.36

Aromatic Rings: 4

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: 0.04

References

1. Maibaum J, Rich DH..  (1988)  Inhibition of porcine pepsin by two substrate analogues containing statine. The effect of histidine at the P2 subsite on the inhibition of aspartic proteinases.,  31  (3): [PMID:3126296] [10.1021/jm00398a022]

Source

Source(1):

• Scientific Literature