ID: ALA5268026

Chembl Id: CHEMBL5268026

Max Phase: Preclinical

Molecular Formula: C300H457N75O88S2

Molecular Weight: 6586.53

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@H](CSCc1cn(CCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C(N)CCCCn2cc(CSC[C@@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O)nn2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)nn1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C300H457N75O88S2/c1-172(2)142-221(271(420)356-231(153-245(398)399)277(426)352-229(151-191-158-328-206-63-35-30-57-200(191)206)281(430)362-249(174(5)6)287(436)345-214(71-48-97-323-299(312)313)264(413)337-209(67-44-93-319-295(304)305)260(409)331-161-247(402)403)348-273(422)223(146-186-74-78-195(384)79-75-186)350-269(418)218(84-88-243(394)395)341-267(416)216(82-86-241(390)391)343-275(424)227(149-189-156-326-204-61-33-28-55-198(189)204)354-283(432)233(165-376)360-291(440)253(178(13)378)366-279(428)225(144-184-50-22-19-23-51-184)358-289(438)251(176(9)10)364-293(442)255(180(15)380)368-285(434)235(333-182(17)382)170-464-168-193-163-374(372-370-193)101-42-21-26-73-237(386)317-99-104-445-107-110-448-113-116-451-119-122-454-125-128-457-131-130-456-127-124-453-121-118-450-115-112-447-109-106-444-103-90-238(387)316-92-41-38-66-208(259(408)330-160-239(388)335-211(69-46-95-321-297(308)309)262(411)340-213(70-47-96-322-298(310)311)263(412)339-212(65-37-40-91-301)266(415)347-220(257(303)406)148-188-155-325-203-60-32-27-54-197(188)203)336-240(389)167-463-141-140-462-139-138-461-137-136-460-135-134-459-133-132-458-129-126-455-123-120-452-117-114-449-111-108-446-105-100-318-258(407)202(302)59-39-43-102-375-164-194(371-373-375)169-465-171-236(334-183(18)383)286(435)369-256(181(16)381)294(443)365-252(177(11)12)290(439)359-226(145-185-52-24-20-25-53-185)280(429)367-254(179(14)379)292(441)361-234(166-377)284(433)355-228(150-190-157-327-205-62-34-29-56-199(190)205)276(425)344-217(83-87-242(392)393)268(417)342-219(85-89-244(396)397)270(419)351-224(147-187-76-80-196(385)81-77-187)274(423)349-222(143-173(3)4)272(421)357-232(154-246(400)401)278(427)353-230(152-192-159-329-207-64-36-31-58-201(192)207)282(431)363-250(175(7)8)288(437)346-215(72-49-98-324-300(314)315)265(414)338-210(68-45-94-320-296(306)307)261(410)332-162-248(404)405/h19-20,22-25,27-36,50-58,60-64,74-81,155-159,163-164,172-181,202,208-236,249-256,325-329,376-381,384-385H,21,26,37-49,59,65-73,82-154,160-162,165-171,301-302H2,1-18H3,(H2,303,406)(H,316,387)(H,317,386)(H,318,407)(H,330,408)(H,331,409)(H,332,410)(H,333,382)(H,334,383)(H,335,388)(H,336,389)(H,337,413)(H,338,414)(H,339,412)(H,340,411)(H,341,416)(H,342,417)(H,343,424)(H,344,425)(H,345,436)(H,346,437)(H,347,415)(H,348,422)(H,349,423)(H,350,418)(H,351,419)(H,352,426)(H,353,427)(H,354,432)(H,355,433)(H,356,420)(H,357,421)(H,358,438)(H,359,439)(H,360,440)(H,361,441)(H,362,430)(H,363,431)(H,364,442)(H,365,443)(H,366,428)(H,367,429)(H,368,434)(H,369,435)(H,390,391)(H,392,393)(H,394,395)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H4,304,305,319)(H4,306,307,320)(H4,308,309,321)(H4,310,311,322)(H4,312,313,323)(H4,314,315,324)/t178-,179-,180-,181-,202?,208+,209+,210+,211+,212+,213+,214+,215+,216+,217+,218+,219+,220+,221+,222+,223+,224+,225+,226+,227+,228+,229+,230+,231+,232+,233+,234+,235-,236-,249+,250+,251+,252+,253+,254+,255+,256+/m1/s1

Standard InChI Key:  FSUPNAVYSDXSJC-ZOYLDUMFSA-N

Alternative Forms

1. Parent:

   

   ALA5268026

   ---

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

Calculated Properties

Molecular Weight: 6586.53

Molecular Weight (Monoisotopic): 6582.3032

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