ID: ALA5220486

Max Phase: Preclinical

Molecular Formula: C103H138N24O25S4

Molecular Weight: 2240.65

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C103H138N24O25S4/c1-6-56(2)86-99(148)117-72(44-63-48-109-67-23-13-11-21-65(63)67)92(141)120-78(102(151)152)52-156-41-34-84(134)125-54-123-53-124(55-125)83(133)33-40-155-51-77(110-58(4)130)100(149)126-36-16-25-79(126)97(146)116-70(42-59-27-29-61(30-28-59)60-18-8-7-9-19-60)90(139)115-74(46-85(135)136)94(143)119-76(50-154-39-32-82(123)132)96(145)112-69(31-38-153-5)89(138)111-68(24-14-15-35-107-103(105)106)88(137)114-73(45-81(104)131)93(142)113-71(43-62-47-108-66-22-12-10-20-64(62)66)91(140)118-75(49-128)95(144)122-87(57(3)129)101(150)127-37-17-26-80(127)98(147)121-86/h7-13,18-23,27-30,47-48,56-57,68-80,86-87,108-109,128-129H,6,14-17,24-26,31-46,49-55H2,1-5H3,(H2,104,131)(H,110,130)(H,111,138)(H,112,145)(H,113,142)(H,114,137)(H,115,139)(H,116,146)(H,117,148)(H,118,140)(H,119,143)(H,120,141)(H,121,147)(H,122,144)(H,135,136)(H,151,152)(H4,105,106,107)/t56-,57+,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78-,79-,80-,86-,87-/m0/s1

Standard InChI Key:  PBYYJLLPVUHTOO-NZIYMXFHSA-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: 2240.65

Molecular Weight (Monoisotopic): 2238.9148

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. Mudd GE, Scott H, Chen L, van Rietschoten K, Ivanova-Berndt G, Dzionek K, Brown A, Watcham S, White L, Park PU, Jeffrey P, Rigby M, Beswick P..  (2022)  Discovery of BT8009: A Nectin-4 Targeting Bicycle Toxin Conjugate for the Treatment of Cancer.,  65  (21.0): [PMID:36204777] [10.1021/acs.jmedchem.2c00065]

Source

Source(1):

• Scientific Literature