ID: ALA5177476

Max Phase: Preclinical

Molecular Formula: C113H184N24O31S3

Molecular Weight: 2471.05

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SC[C@H](N)C(=O)N[C@H]3CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC3=O)C2=O)C(C)C)cc1)C(C)C)C(C)C

Standard InChI:  InChI=1S/C113H184N24O31S3/c1-23-61(12)92(79(166-21)50-83(143)136-47-33-38-78(136)94(167-22)62(13)95(146)119-63(14)93(145)69-34-26-24-27-35-69)134(19)110(161)87(59(8)9)130-104(155)86(58(6)7)129-108(159)91(60(10)11)135(20)113(165)168-52-68-40-42-70(43-41-68)121-98(149)73(37-32-45-118-112(117)164)123-103(154)85(57(4)5)128-82(142)39-28-25-31-46-137-84(144)51-80(109(137)160)169-53-71(115)97(148)126-76-54-170-171-55-77(111(162)163)127-106(157)89(66(17)139)133-107(158)90(67(18)140)132-100(151)74(48-56(2)3)124-96(147)64(15)120-105(156)88(65(16)138)131-101(152)75(49-81(116)141)125-99(150)72(122-102(76)153)36-29-30-44-114/h24,26-27,34-35,40-43,56-67,71-80,85-94,138-140,145H,23,25,28-33,36-39,44-55,114-115H2,1-22H3,(H2,116,141)(H,119,146)(H,120,156)(H,121,149)(H,122,153)(H,123,154)(H,124,147)(H,125,150)(H,126,148)(H,127,157)(H,128,142)(H,129,159)(H,130,155)(H,131,152)(H,132,151)(H,133,158)(H,162,163)(H3,117,118,164)/t61-,62+,63+,64-,65+,66+,67+,71-,72-,73-,74-,75-,76-,77-,78-,79+,80?,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+/m0/s1

Standard InChI Key:  QZKFGCHXMTWVQE-HHXOVNKUSA-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: 2471.05

Molecular Weight (Monoisotopic): 2469.2721

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. Chen X, Liu F, Yu X, Li L, Yan J, Chen X, Liu Q, Liu B..  (2022)  An auristatin-based peptide-drug conjugate targeting Kita-Kyushu lung cancer antigen 1 for precision chemoradiotherapy in gastric cancer.,  241  [PMID:35932567] [10.1016/j.ejmech.2022.114617]

Source

Source(1):

• Scientific Literature