ID: ALA5275396

Max Phase: Preclinical

Molecular Formula: C145H213N35O44S3

Molecular Weight: 3246.70

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)CSC3

Standard InChI:  InChI=1S/C145H213N35O44S3/c1-6-7-8-9-10-11-12-13-14-15-16-20-32-110(186)153-55-22-21-28-94(166-130(212)98(47-52-115(193)194)170-135(217)103(65-84-37-43-90(185)44-38-84)173-131(213)97(46-51-114(191)192)164-123(205)91(146)62-81-26-18-17-19-27-81)128(210)168-99(48-53-116(195)196)132(214)174-102(64-83-35-41-89(184)42-36-83)134(216)169-96(45-50-113(189)190)127(209)160-79(4)122(204)178-108-76-226-73-86-59-85-60-87(61-86)74-227-77-109(140(222)165-93(30-24-57-155-144(149)150)125(207)158-67-111(187)162-92(29-23-56-154-143(147)148)124(206)157-68-112(188)163-105(70-181)138(220)161-80(5)121(203)177-107(75-225-72-85)126(208)159-69-119(201)202)179-137(219)104(66-118(199)200)175-142(224)120(78(2)3)180-133(215)100(49-54-117(197)198)171-136(218)101(63-82-33-39-88(183)40-34-82)172-129(211)95(31-25-58-156-145(151)152)167-139(221)106(71-182)176-141(108)223/h17-19,26-27,33-44,59-61,78-80,91-109,120,181-185H,6-16,20-25,28-32,45-58,62-77,146H2,1-5H3,(H,153,186)(H,157,206)(H,158,207)(H,159,208)(H,160,209)(H,161,220)(H,162,187)(H,163,188)(H,164,205)(H,165,222)(H,166,212)(H,167,221)(H,168,210)(H,169,216)(H,170,217)(H,171,218)(H,172,211)(H,173,213)(H,174,214)(H,175,224)(H,176,223)(H,177,203)(H,178,204)(H,179,219)(H,180,215)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H4,147,148,154)(H4,149,150,155)(H4,151,152,156)/t79-,80-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,120-/m0/s1

Standard InChI Key:  CXOABFVHRPYTSQ-VYFZMQNCSA-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: 3246.70

Molecular Weight (Monoisotopic): 3244.4668

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. Zorzi A, Linciano S, Angelini A..  (2019)  Non-covalent albumin-binding ligands for extending the circulating half-life of small biotherapeutics.,  10  (7.0): [PMID:31391879] [10.1039/C9MD00018F]

Source

Source(1):

• Scientific Literature