ID: ALA1790272

Max Phase: Preclinical

Molecular Formula: C47H69N13O11

Molecular Weight: 992.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCCN1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@H](C)O)[C@H](C)O

Standard InChI:  InChI=1S/C47H69N13O11/c1-25(2)16-32(37(63)20-38(64)58-40(27(4)62)46(70)59-39(26(3)61)41(48)65)54-44(68)34(18-29-21-49-23-52-29)55-43(67)33(17-28-10-6-5-7-11-28)56-45(69)36-13-9-15-60(36)47(71)35(19-30-22-50-24-53-30)57-42(66)31-12-8-14-51-31/h5-7,10-11,21-27,31-37,39-40,51,61-63H,8-9,12-20H2,1-4H3,(H2,48,65)(H,49,52)(H,50,53)(H,54,68)(H,55,67)(H,56,69)(H,57,66)(H,58,64)(H,59,70)/t26-,27-,31+,32-,33-,34-,35-,36+,37-,39-,40-/m0/s1

Standard InChI Key:  XPGCBPPRBWCDMH-XXWVDKRWSA-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: 992.15

Molecular Weight (Monoisotopic): 991.5240

AlogP: -3.14

#Rotatable Bonds: 26

Polar Surface Area: 368.08

Molecular Species: BASE

HBA: 14

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.33

CX Basic pKa: 9.50

CX LogP: -4.15

CX LogD: -6.33

Aromatic Rings: 3

Heavy Atoms: 71

QED Weighted: 0.04

Np Likeness Score: 0.12

References

1. Hui KY, Holtzman EJ, Quinones MA, Hollenberg NK, Haber E..  (1988)  Design of rat renin inhibitory peptides.,  31  (9): [PMID:3045320] [10.1021/jm00117a003]

Source

Source(1):

• Scientific Literature