ID: ALA410067

Max Phase: Preclinical

Molecular Formula: C50H75N9O11

Molecular Weight: 978.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)NC(CO)(CO)CO)C(C)C)C(=O)OCc1ccccn1

Standard InChI:  InChI=1S/C50H75N9O11/c1-8-33(6)43(48(68)70-26-35-17-12-13-19-52-35)56-44(64)37(32(4)5)24-42(63)38(21-31(2)3)54-46(66)41(23-36-25-51-30-53-36)58(7)47(67)39(22-34-15-10-9-11-16-34)55-45(65)40-18-14-20-59(40)49(69)57-50(27-60,28-61)29-62/h9-13,15-17,19,25,30-33,37-43,60-63H,8,14,18,20-24,26-29H2,1-7H3,(H,51,53)(H,54,66)(H,55,65)(H,56,64)(H,57,69)/t33-,37+,38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  VTDGDPGRUIOAAH-BPVPQGFMSA-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: 978.20

Molecular Weight (Monoisotopic): 977.5586

AlogP: 1.62

#Rotatable Bonds: 27

Polar Surface Area: 288.74

Molecular Species: NEUTRAL

HBA: 13

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: 6.53

CX LogP: 0.96

CX LogD: 0.91

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.05

Np Likeness Score: -0.10

References

1. Bundy GL, Pals DT, Lawson JA, Couch SJ, Lipton MF, Mauragis MA..  (1990)  Potent renin inhibitory peptides containing hydrophilic end groups.,  33  (8): [PMID:2197413] [10.1021/jm00170a036]

Source

Source(1):

• Scientific Literature