ID: ALA5220458

Max Phase: Preclinical

Molecular Formula: C102H133N23O22S4

Molecular Weight: 2161.59

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)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](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O

Standard InChI:  InChI=1S/C102H133N23O22S4/c1-5-58(2)88-99(143)116-72(43-60-28-29-61-18-6-7-19-62(61)42-60)92(136)119-80(102(146)147)54-151-41-33-87(132)123-56-121-55-122(57-123)86(131)32-40-150-53-79(109-59(3)127)101(145)125-37-16-26-81(125)97(141)115-74(46-65-20-13-15-35-105-65)89(133)108-50-84(129)110-78(52-149-39-31-85(121)130)96(140)112-71(30-38-148-4)91(135)111-70(25-12-14-34-103)90(134)114-75(47-83(104)128)94(138)113-73(44-63-48-106-68-23-10-8-21-66(63)68)93(137)118-77(51-126)95(139)117-76(45-64-49-107-69-24-11-9-22-67(64)69)100(144)124-36-17-27-82(124)98(142)120-88/h6-11,13,15,18-24,28-29,35,42,48-49,58,70-82,88,106-107,126H,5,12,14,16-17,25-27,30-34,36-41,43-47,50-57,103H2,1-4H3,(H2,104,128)(H,108,133)(H,109,127)(H,110,129)(H,111,135)(H,112,140)(H,113,138)(H,114,134)(H,115,141)(H,116,143)(H,117,139)(H,118,137)(H,119,136)(H,120,142)(H,146,147)/t58-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80-,81-,82-,88-/m0/s1

Standard InChI Key:  SCEHDQPAELRETH-INDKGIEWSA-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: 2161.59

Molecular Weight (Monoisotopic): 2159.8878

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