ID: ALA5280306

Max Phase: Preclinical

Molecular Formula: C156H225N37O43S2

Molecular Weight: 3370.87

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O

Standard InChI:  InChI=1S/C156H225N37O43S2/c1-17-81(14)128(150(230)168-69-119(201)169-109(56-77(6)7)153(233)192-52-29-40-116(192)147(227)187-114(74-238)155(235)236)190-134(214)97(45-48-117(157)199)174-135(215)100(54-75(2)3)177-140(220)107(63-118(158)200)181-139(219)105(61-87-66-164-94-36-25-22-33-91(87)94)183-146(226)115-39-28-53-193(115)154(234)110(57-78(8)9)185-131(211)96(38-27-51-162-156(160)161)172-145(225)113(73-237)171-121(203)68-166-130(210)111(71-194)170-120(202)70-167-149(229)126(79(10)11)188-143(223)106(62-88-67-165-95-37-26-23-34-92(88)95)179-141(221)108(64-124(208)209)182-136(216)101(55-76(4)5)176-137(217)102(59-85-41-43-89(198)44-42-85)178-133(213)99(47-50-123(206)207)173-132(212)98(46-49-122(204)205)175-138(218)104(60-86-65-163-93-35-24-21-32-90(86)93)180-144(224)112(72-195)186-152(232)129(83(16)197)191-142(222)103(58-84-30-19-18-20-31-84)184-151(231)127(80(12)13)189-148(228)125(159)82(15)196/h18-26,30-37,41-44,65-67,75-83,96-116,125-129,163-165,194-198,237-238H,17,27-29,38-40,45-64,68-74,159H2,1-16H3,(H2,157,199)(H2,158,200)(H,166,210)(H,167,229)(H,168,230)(H,169,201)(H,170,202)(H,171,203)(H,172,225)(H,173,212)(H,174,215)(H,175,218)(H,176,217)(H,177,220)(H,178,213)(H,179,221)(H,180,224)(H,181,219)(H,182,216)(H,183,226)(H,184,231)(H,185,211)(H,186,232)(H,187,227)(H,188,223)(H,189,228)(H,190,214)(H,191,222)(H,204,205)(H,206,207)(H,208,209)(H,235,236)(H4,160,161,162)/t81-,82+,83+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,125-,126-,127-,128-,129-/m0/s1

Standard InChI Key:  IFMJSYQQPWJQEL-AHNRHFCJSA-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: 3370.87

Molecular Weight (Monoisotopic): 3368.5998

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