ID: ALA5280651

Max Phase: Preclinical

Molecular Formula: C72H115N19O13

Molecular Weight: 1454.83

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCC(c2ccccc2)CC1)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C72H115N19O13/c1-11-43(10)59(66(100)82-38-57(93)83-51(32-39(2)3)61(95)86-52(33-40(4)5)62(96)85-50(68(102)103)25-19-31-80-71(76)77)91-60(94)49(24-17-18-30-79-70(74)75)84-67(101)58(42(8)9)90-65(99)53(34-41(6)7)87-64(98)55(36-56(73)92)88-63(97)54(35-46-37-81-48-23-16-15-22-47(46)48)89-69(104)72(78)28-26-45(27-29-72)44-20-13-12-14-21-44/h12-16,20-23,37,39-43,45,49-55,58-59,81H,11,17-19,24-36,38,78H2,1-10H3,(H2,73,92)(H,82,100)(H,83,93)(H,84,101)(H,85,96)(H,86,95)(H,87,98)(H,88,97)(H,89,104)(H,90,99)(H,91,94)(H,102,103)(H4,74,75,79)(H4,76,77,80)/t43-,45?,49-,50-,51-,52-,53-,54-,55-,58-,59-,72?/m0/s1

Standard InChI Key:  VHPADIIFLPJJBT-BSUNUJMOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1454.83

Molecular Weight (Monoisotopic): 1453.8922

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. Ahamad S, Bhat SA..  (2022)  Recent Update on the Development of PCSK9 Inhibitors for Hypercholesterolemia Treatment.,  65  (23.0): [PMID:36446632] [10.1021/acs.jmedchem.2c01290]

Source

Source(1):

• Scientific Literature