ID: ALA1790270

Max Phase: Preclinical

Molecular Formula: C54H72N10O9

Molecular Weight: 1005.23

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C54H72N10O9/c1-6-34(4)48(63-51(70)43(28-38-21-14-9-15-22-38)62-52(71)45-23-16-24-64(45)54(73)44(58-35(5)65)29-39-31-56-32-57-39)53(72)60-40(26-36-17-10-7-11-18-36)46(66)30-47(67)59-42(25-33(2)3)50(69)61-41(49(55)68)27-37-19-12-8-13-20-37/h7-15,17-22,31-34,40-46,48,66H,6,16,23-30H2,1-5H3,(H2,55,68)(H,56,57)(H,58,65)(H,59,67)(H,60,72)(H,61,69)(H,62,71)(H,63,70)/t34-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1

Standard InChI Key:  PUHFKIAHJYNLBU-NKKDIBGVSA-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: 1005.23

Molecular Weight (Monoisotopic): 1004.5484

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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